CAS 1354823-36-1

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 Formula	C₂₁H₂₇N₂O₇P
Molecular Weight	450.4 g/mol
XLogP3	5.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	12
Exact Mass	450.15558820 g/mol
Monoisotopic Mass	450.15558820 g/mol
Topological Polar Surface Area	120 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	609
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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CAS 1354823-36-1

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