(2R)-3-benzylsulfanyl-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid

C32H30N2O4S — CID 24968271

IUPAC(2R)-3-benzylsulfanyl-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid
SMILESCc1ccc(CN(C(=O)N[C@@H](CSCc2ccccc2)C(=O)O)C(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C32H30N2O4S/c1-23-12-14-24(15-13-23)20-34(30(35)28-18-16-27(17-19-28)26-10-6-3-7-11-26)32(38)33-29(31(36)37)22-39-21-25-8-4-2-5-9-25/h2-19,29H,20-22H2,1H3,(H,33,38)(H,36,37)/t29-/m0/s1
InChIKeyDCCZUUDOXXRWAG-LJAQVGFWSA-N
MW538.67 g/mol
LogP6.40
Rot. Bonds10

About (2R)-3-benzylsulfanyl-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid

(2R)-3-benzylsulfanyl-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid (PubChem CID 24968271) has the molecular formula C32H30N2O4S and a molecular weight of 538.67 g/mol. Its IUPAC name is (2R)-3-benzylsulfanyl-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-benzylsulfanyl-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid
PubChem CID24968271
Molecular FormulaC32H30N2O4S
Molecular Weight538.67 g/mol
Exact Mass538.19
IUPAC Name(2R)-3-benzylsulfanyl-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid
SMILESCc1ccc(CN(C(=O)N[C@@H](CSCc2ccccc2)C(=O)O)C(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C32H30N2O4S/c1-23-12-14-24(15-13-23)20-34(30(35)28-18-16-27(17-19-28)26-10-6-3-7-11-26)32(38)33-29(31(36)37)22-39-21-25-8-4-2-5-9-25/h2-19,29H,20-22H2,1H3,(H,33,38)(H,36,37)/t29-/m0/s1
InChIKeyDCCZUUDOXXRWAG-LJAQVGFWSA-N
XLogP6.40
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Abt-839
CID 447312
(2S)-2-{[4-({[(2S)-1-cyclohexyl-3-(ethylsulfanyl)propan-2-yl]amino}methyl)-2-(2-methylphenyl)phenyl]formamido}-4-(methylsulfanyl)butanoic acid
CID 10721546
(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-cyclohexylsulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10555729
(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-phenylsulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10579545
(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-(2-methylphenyl)sulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10651501
lithium (2S)-2-[[4-[(1,3-dicyclohexylpropan-2-ylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
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H-Cpa-Gly-Gly-Phe-Met-OH
CID 11250396
(R)-3-(Benzylthio)-2-(3-(2-((4'-chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid
CID 155907143
(R)-3-(Benzylthio)-2-(3-(4-chloro-[1,1':2',1'':3'',1'''-quaterphenyl]-4'''-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid
CID 155907144
(R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid
CID 155907145
(R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-(((3R,5R,7R)-adamantan-1-ylmethyl)sulfonyl)propanoic acid
CID 155907146
(2S)-2-[[4-[[[(2S)-1-tert-butylsulfanyl-3-cyclohexylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10579202

Frequently Asked Questions

What is the IUPAC name of (2R)-3-benzylsulfanyl-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-benzylsulfanyl-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid (CID 24968271) is (2R)-3-benzylsulfanyl-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-benzylsulfanyl-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-benzylsulfanyl-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid is Cc1ccc(CN(C(=O)N[C@@H](CSCc2ccccc2)C(=O)O)C(=O)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of (2R)-3-benzylsulfanyl-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid?
The InChIKey is DCCZUUDOXXRWAG-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H30N2O4S/c1-23-12-14-24(15-13-23)20-34(30(35)28-18-16-27(17-19-28)26-10-6-3-7-11-26)32(38)33-29(31(36)37)22-39-21-25-8-4-2-5-9-25/h2-19,29H,20-22H2,1H3,(H,33,38)(H,36,37)/t29-/m0/s1.
What are the key properties of (2R)-3-benzylsulfanyl-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid?
(2R)-3-benzylsulfanyl-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid has a molecular weight of 538.67 g/mol, XLogP of 6.40, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-benzylsulfanyl-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 24968271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).