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CAS 149709-60-4

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Also known as: 149709-60-4, Ethyl (2r,4s)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate, [1,1'-biphenyl]-4-pentanoic acid, gamma-[[(1,1-dimethylethoxy)carbonyl]amino]-alpha-methyl-, ethyl ester, (alphar,gammas)-, Schembl597498, Ambz0402, Dtxsid901121953

Molecular Formula

C₂₅H₃₃NO₄

Molecular Weight

411.5 g/mol

InChI Key

LMTIKWPJTDSUPT-GCJKJVERSA-N

1 2D Structure

CAS 149709-60-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl (2R,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate

2.1.2 InChI

InChI=1S/C25H33NO4/c1-6-29-23(27)18(2)16-22(26-24(28)30-25(3,4)5)17-19-12-14-21(15-13-19)20-10-8-7-9-11-20/h7-15,18,22H,6,16-17H2,1-5H3,(H,26,28)/t18-,22+/m1/s1

2.1.3 InChI Key

LMTIKWPJTDSUPT-GCJKJVERSA-N

2.1.4 Canonical SMILES

CCOC(=O)C(C)CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C

2.1.5 Isomeric SMILES

CCOC(=O)[C@H](C)C[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 149709-60-4

2. Ethyl (2r,4s)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate

3. [1,1'-biphenyl]-4-pentanoic Acid, Gamma-[[(1,1-dimethylethoxy)carbonyl]amino]-alpha-methyl-, Ethyl Ester, (alphar,gammas)-

4. Schembl597498

5. Ambz0402

6. Dtxsid901121953

7. Zinc81200505

8. Am85598

9. Ac-28989

10. F19420

11. Ethyl (alphar,gammas)-gamma-[[(1,1-dimethylethoxy)carbonyl]amino]-alpha-methyl[1,1'-biphenyl]-4-pentanoate

2.3 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₃₃NO₄
Molecular Weight	411.5 g/mol
XLogP3	5.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	11
Exact Mass	411.24095853 g/mol
Monoisotopic Mass	411.24095853 g/mol
Topological Polar Surface Area	64.6 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	528
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1