(2S)-2-amino-5-[[(2R)-1-[[(R)-carboxy-(4-chlorophenyl)methyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfonyl]propan-2-yl]amino]-5-oxopentanoic acid

C29H30ClN3O8S — CID 11512834

IUPAC(2S)-2-amino-5-[[(2R)-1-[[(R)-carboxy-(4-chlorophenyl)methyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfonyl]propan-2-yl]amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N[C@@H](CS(=O)(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C(=O)O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C29H30ClN3O8S/c30-22-12-10-21(11-13-22)26(29(38)39)33-27(35)24(32-25(34)15-14-23(31)28(36)37)17-42(40,41)16-18-6-8-20(9-7-18)19-4-2-1-3-5-19/h1-13,23-24,26H,14-17,31H2,(H,32,34)(H,33,35)(H,36,37)(H,38,39)/t23-,24-,26+/m0/s1
InChIKeyRVQOVOCGNBXMFT-KYPHJKQUSA-N
MW616.09 g/mol
LogP2.54
Rot. Bonds14

About (2S)-2-amino-5-[[(2R)-1-[[(R)-carboxy-(4-chlorophenyl)methyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfonyl]propan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2R)-1-[[(R)-carboxy-(4-chlorophenyl)methyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfonyl]propan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 11512834) has the molecular formula C29H30ClN3O8S and a molecular weight of 616.09 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-1-[[(R)-carboxy-(4-chlorophenyl)methyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfonyl]propan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[(2R)-1-[[(R)-carboxy-(4-chlorophenyl)methyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfonyl]propan-2-yl]amino]-5-oxopentanoic acid
PubChem CID11512834
Molecular FormulaC29H30ClN3O8S
Molecular Weight616.09 g/mol
Exact Mass615.14
IUPAC Name(2S)-2-amino-5-[[(2R)-1-[[(R)-carboxy-(4-chlorophenyl)methyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfonyl]propan-2-yl]amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N[C@@H](CS(=O)(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C(=O)O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C29H30ClN3O8S/c30-22-12-10-21(11-13-22)26(29(38)39)33-27(35)24(32-25(34)15-14-23(31)28(36)37)17-42(40,41)16-18-6-8-20(9-7-18)19-4-2-1-3-5-19/h1-13,23-24,26H,14-17,31H2,(H,32,34)(H,33,35)(H,36,37)(H,38,39)/t23-,24-,26+/m0/s1
InChIKeyRVQOVOCGNBXMFT-KYPHJKQUSA-N
XLogP2.54
TPSA192.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.09
LogP ≤ 52.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-2-amino-5-[[(2R)-1-[[(R)-carboxy-(4-chlorophenyl)methyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfonyl]propan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-2-amino-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-3-(isoquinolin-1-ylmethylsulfonyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 11628242
(2S)-2-amino-5-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid
CID 11555816
2-amino-5-[[3-benzylsulfanyl-1-[[carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 20731911
2-(3-aminopropanoylamino)-2-phenylacetic acid
CID 61159354
2-amino-3-benzylsulfonylpropanoic acid
CID 4142691
(2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-phenylacetic acid
CID 108808855
(2S)-2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid
CID 70052884
2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid
CID 19094367
2-amino-3-(4-chlorophenyl)propanoic acid;3-(4-chlorophenyl)-2-methylpropanoic acid
CID 160717719
2-amino-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
CID 171324517
(2S)-5-[[(2R)-1-[[carboxy(phenyl)methyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 87800110
5-[[3-[2-[bis[bis(2-chloroethyl)amino]phosphanyloxy]ethylsulfonyl]-1-[[carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 143685432

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R)-1-[[(R)-carboxy-(4-chlorophenyl)methyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfonyl]propan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[(2R)-1-[[(R)-carboxy-(4-chlorophenyl)methyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfonyl]propan-2-yl]amino]-5-oxopentanoic acid (CID 11512834) is (2S)-2-amino-5-[[(2R)-1-[[(R)-carboxy-(4-chlorophenyl)methyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfonyl]propan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[(2R)-1-[[(R)-carboxy-(4-chlorophenyl)methyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfonyl]propan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[(2R)-1-[[(R)-carboxy-(4-chlorophenyl)methyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfonyl]propan-2-yl]amino]-5-oxopentanoic acid is N[C@@H](CCC(=O)N[C@@H](CS(=O)(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C(=O)O)c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[[(2R)-1-[[(R)-carboxy-(4-chlorophenyl)methyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfonyl]propan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is RVQOVOCGNBXMFT-KYPHJKQUSA-N. The full InChI is InChI=1S/C29H30ClN3O8S/c30-22-12-10-21(11-13-22)26(29(38)39)33-27(35)24(32-25(34)15-14-23(31)28(36)37)17-42(40,41)16-18-6-8-20(9-7-18)19-4-2-1-3-5-19/h1-13,23-24,26H,14-17,31H2,(H,32,34)(H,33,35)(H,36,37)(H,38,39)/t23-,24-,26+/m0/s1.
What are the key properties of (2S)-2-amino-5-[[(2R)-1-[[(R)-carboxy-(4-chlorophenyl)methyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfonyl]propan-2-yl]amino]-5-oxopentanoic acid?
(2S)-2-amino-5-[[(2R)-1-[[(R)-carboxy-(4-chlorophenyl)methyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfonyl]propan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 616.09 g/mol, XLogP of 2.54, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[(2R)-1-[[(R)-carboxy-(4-chlorophenyl)methyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfonyl]propan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11512834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).