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CAS 1354823-36-1
Also known as: 1354823-36-1, (s)-2-ethylbutyl 2-(((s)-(4-nitrophenoxy)(phenoxy)phosphoryl)amino)propanoate, L-alanine,n-[(s)-(4-nitrophenoxy)phenoxyphosphinyl]-, 2-ethylbutyl ester, 2-ethylbutyl ((4-nitrophenoxy)(phenoxy)phosphoryl)-l-alaninate, Mfcd32670644, N-[(s)-(4-nitrophenoxy)phenoxyphosphinyl]-l-alanine 2-ethylbutyl ester
Molecular Formula
C21H27N2O7P
Molecular Weight
450.4  g/mol
InChI Key
CSURKLFFMMBEFL-YDIHDLSKSA-N

1 2D Structure

CAS 1354823-36-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-ethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
2.1.2 InChI
InChI=1S/C21H27N2O7P/c1-4-17(5-2)15-28-21(24)16(3)22-31(27,29-19-9-7-6-8-10-19)30-20-13-11-18(12-14-20)23(25)26/h6-14,16-17H,4-5,15H2,1-3H3,(H,22,27)/t16-,31?/m0/s1
2.1.3 InChI Key
CSURKLFFMMBEFL-YDIHDLSKSA-N
2.1.4 Canonical SMILES
CCC(CC)COC(=O)C(C)NP(=O)(OC1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]
2.1.5 Isomeric SMILES
CCC(CC)COC(=O)[C@H](C)NP(=O)(OC1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1354823-36-1

2. (s)-2-ethylbutyl 2-(((s)-(4-nitrophenoxy)(phenoxy)phosphoryl)amino)propanoate

3. L-alanine,n-[(s)-(4-nitrophenoxy)phenoxyphosphinyl]-, 2-ethylbutyl Ester

4. 2-ethylbutyl ((4-nitrophenoxy)(phenoxy)phosphoryl)-l-alaninate

5. Mfcd32670644

6. N-[(s)-(4-nitrophenoxy)phenoxyphosphinyl]-l-alanine 2-ethylbutyl Ester

7. Schembl14989469

8. C91697

9. A934913

2.3 Create Date
2015-02-13
3 Chemical and Physical Properties
Molecular Weight 450.4 g/mol
Molecular Formula C21H27N2O7P
XLogP35.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Exact Mass450.15558820 g/mol
Monoisotopic Mass450.15558820 g/mol
Topological Polar Surface Area120 Ų
Heavy Atom Count31
Formal Charge0
Complexity609
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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Shandong Chenghui Shuangda Pharmaceutical Co., Ltd. is specialized in R&D and production of APIs and advanced intermediates. With 22 years of production experience,the company has 6 workshops and 9 production lines which has 100t/month production capacity.The company is committed to maintain the standards with continuous improvements to the current standards throughout the product lifecycle.The main products include local anesthetic drugs, antiviral drugs, cardiovascular and cerebrovascular drugs, antitumor drugs, gastrointestinal drugs, diabetic drugs, veterinary drugs, and CDMO products.
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Epoch-Labs is a Hyderabad, India based Research Organization that gives science administrations to expans...
Epoch-Labs is a Hyderabad, India based Research Organization that gives science administrations to expansive pharmaceutical organization, agrochemical organizations crosswise over globe to quicken their R&D programs from revelation to creation. As an exploration driven and client centered organization, Epoch-Labs administrations are intended to abbreviate the revelation and improvement time through financially savvy and productive outsourcing answers for our clients.
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Syngenesis Chemscience Private Limited founded in 2017. Headquarters in Nashik, Maharashtra, India. We su...
Syngenesis Chemscience Private Limited founded in 2017. Headquarters in Nashik, Maharashtra, India. We support customers located across India and Globe. Our state-of-the-art and Manufacturing facility is located at Nashik, Maharashtra, India. Syngenesis Chemscience Private Limited is committed to provide outstanding customer service and high quality pharmaceuticals Drug Intermediates and Drug Substances (Active Pharmaceuticals Ingredients) in a timely manner to meet customer requirements. We are manufacturer of many pharmaceuticals Drug Intermediates and Drug Substances (Active Pharmaceuticals Ingredients) in a timely manner.
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