(3S)-3-amino-2-benzyl-4-[[(1R)-1-carboxy-2-phenylmethoxyethyl]-phenylmethoxycarbonylamino]-4-oxobutanoic acid

C29H30N2O8 — CID 70401379

IUPAC(3S)-3-amino-2-benzyl-4-[[(1R)-1-carboxy-2-phenylmethoxyethyl]-phenylmethoxycarbonylamino]-4-oxobutanoic acid
SMILESN[C@H](C(=O)N(C(=O)OCc1ccccc1)[C@H](COCc1ccccc1)C(=O)O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C29H30N2O8/c30-25(23(27(33)34)16-20-10-4-1-5-11-20)26(32)31(29(37)39-18-22-14-8-3-9-15-22)24(28(35)36)19-38-17-21-12-6-2-7-13-21/h1-15,23-25H,16-19,30H2,(H,33,34)(H,35,36)/t23?,24-,25+/m1/s1
InChIKeyOEJUHRPGWDKONP-ZQWZXOJDSA-N
MW534.57 g/mol
LogP3.09
Rot. Bonds13

About (3S)-3-amino-2-benzyl-4-[[(1R)-1-carboxy-2-phenylmethoxyethyl]-phenylmethoxycarbonylamino]-4-oxobutanoic acid

(3S)-3-amino-2-benzyl-4-[[(1R)-1-carboxy-2-phenylmethoxyethyl]-phenylmethoxycarbonylamino]-4-oxobutanoic acid (PubChem CID 70401379) has the molecular formula C29H30N2O8 and a molecular weight of 534.57 g/mol. Its IUPAC name is (3S)-3-amino-2-benzyl-4-[[(1R)-1-carboxy-2-phenylmethoxyethyl]-phenylmethoxycarbonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-2-benzyl-4-[[(1R)-1-carboxy-2-phenylmethoxyethyl]-phenylmethoxycarbonylamino]-4-oxobutanoic acid
PubChem CID70401379
Molecular FormulaC29H30N2O8
Molecular Weight534.57 g/mol
Exact Mass534.20
IUPAC Name(3S)-3-amino-2-benzyl-4-[[(1R)-1-carboxy-2-phenylmethoxyethyl]-phenylmethoxycarbonylamino]-4-oxobutanoic acid
SMILESN[C@H](C(=O)N(C(=O)OCc1ccccc1)[C@H](COCc1ccccc1)C(=O)O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C29H30N2O8/c30-25(23(27(33)34)16-20-10-4-1-5-11-20)26(32)31(29(37)39-18-22-14-8-3-9-15-22)24(28(35)36)19-38-17-21-12-6-2-7-13-21/h1-15,23-25H,16-19,30H2,(H,33,34)(H,35,36)/t23?,24-,25+/m1/s1
InChIKeyOEJUHRPGWDKONP-ZQWZXOJDSA-N
XLogP3.09
TPSA156.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S)-3-amino-2-benzyl-4-[[(1R)-1-carboxy-2-phenylmethoxyethyl]-phenylmethoxycarbonylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]-3-chloropropanoic acid
CID 70558855
2-[(2-amino-3-phenylpropanoyl)-phenylmethoxycarbonylamino]-4-methylpentanoic acid
CID 70369106
(2S,3S)-2-benzyl-3-hydroxy-4-phenylmethoxybutanoic acid
CID 10566133
(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylmethoxypropanoic acid
CID 71421904
(2S)-2-[amino(2-methylpropanoyl)amino]-3-phenylmethoxypropanoic acid
CID 70281460
2-[(2-amino-3-hydroxypropanoyl)-phenylmethoxycarbonylamino]-4-methylpentanoic acid
CID 70470056
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 118678929
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015
3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22065911
pyridin-4-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-4-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 57242588
benzyl N-(2-amino-3-phenylpropanoyl)-N-tert-butylcarbamate
CID 121493861

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2-benzyl-4-[[(1R)-1-carboxy-2-phenylmethoxyethyl]-phenylmethoxycarbonylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-2-benzyl-4-[[(1R)-1-carboxy-2-phenylmethoxyethyl]-phenylmethoxycarbonylamino]-4-oxobutanoic acid (CID 70401379) is (3S)-3-amino-2-benzyl-4-[[(1R)-1-carboxy-2-phenylmethoxyethyl]-phenylmethoxycarbonylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-2-benzyl-4-[[(1R)-1-carboxy-2-phenylmethoxyethyl]-phenylmethoxycarbonylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-2-benzyl-4-[[(1R)-1-carboxy-2-phenylmethoxyethyl]-phenylmethoxycarbonylamino]-4-oxobutanoic acid is N[C@H](C(=O)N(C(=O)OCc1ccccc1)[C@H](COCc1ccccc1)C(=O)O)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of (3S)-3-amino-2-benzyl-4-[[(1R)-1-carboxy-2-phenylmethoxyethyl]-phenylmethoxycarbonylamino]-4-oxobutanoic acid?
The InChIKey is OEJUHRPGWDKONP-ZQWZXOJDSA-N. The full InChI is InChI=1S/C29H30N2O8/c30-25(23(27(33)34)16-20-10-4-1-5-11-20)26(32)31(29(37)39-18-22-14-8-3-9-15-22)24(28(35)36)19-38-17-21-12-6-2-7-13-21/h1-15,23-25H,16-19,30H2,(H,33,34)(H,35,36)/t23?,24-,25+/m1/s1.
What are the key properties of (3S)-3-amino-2-benzyl-4-[[(1R)-1-carboxy-2-phenylmethoxyethyl]-phenylmethoxycarbonylamino]-4-oxobutanoic acid?
(3S)-3-amino-2-benzyl-4-[[(1R)-1-carboxy-2-phenylmethoxyethyl]-phenylmethoxycarbonylamino]-4-oxobutanoic acid has a molecular weight of 534.57 g/mol, XLogP of 3.09, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-2-benzyl-4-[[(1R)-1-carboxy-2-phenylmethoxyethyl]-phenylmethoxycarbonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 70401379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).