(2R)-3-benzylsulfanyl-2-[[ethyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid

C26H26N2O4S — CID 59746313

IUPAC(2R)-3-benzylsulfanyl-2-[[ethyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid
SMILESCCN(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C26H26N2O4S/c1-2-28(24(29)22-15-9-14-21(16-22)20-12-7-4-8-13-20)26(32)27-23(25(30)31)18-33-17-19-10-5-3-6-11-19/h3-16,23H,2,17-18H2,1H3,(H,27,32)(H,30,31)/t23-/m0/s1
InChIKeyHCSZAFDFMKMKAM-QHCPKHFHSA-N
MW462.57 g/mol
LogP4.91
Rot. Bonds9

About (2R)-3-benzylsulfanyl-2-[[ethyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid

(2R)-3-benzylsulfanyl-2-[[ethyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid (PubChem CID 59746313) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is (2R)-3-benzylsulfanyl-2-[[ethyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-benzylsulfanyl-2-[[ethyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid
PubChem CID59746313
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC Name(2R)-3-benzylsulfanyl-2-[[ethyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid
SMILESCCN(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C26H26N2O4S/c1-2-28(24(29)22-15-9-14-21(16-22)20-12-7-4-8-13-20)26(32)27-23(25(30)31)18-33-17-19-10-5-3-6-11-19/h3-16,23H,2,17-18H2,1H3,(H,27,32)(H,30,31)/t23-/m0/s1
InChIKeyHCSZAFDFMKMKAM-QHCPKHFHSA-N
XLogP4.91
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-3-benzylsulfanyl-2-[[ethyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(2R)-3-(Benzylsulfanyl)-2-({[(4-methylphenyl)methyl] [(4 phenylphenyl)carbonyl] carbamoyl}amino) propanoic acid
CID 24968271
(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-hydroxypropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10601855
(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-ethylsulfonylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10651030
lithium (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 23679292
N~2~-{[(1s)-1-Carboxy-3-(Methylsulfanyl)propyl]carbamoyl}-N~6~-(4-Iodobenzoyl)-L-Lysine
CID 46228323
(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-cyclohexyl-3-ethylsulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 10507612

Frequently Asked Questions

What is the IUPAC name of (2R)-3-benzylsulfanyl-2-[[ethyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-benzylsulfanyl-2-[[ethyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid (CID 59746313) is (2R)-3-benzylsulfanyl-2-[[ethyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-benzylsulfanyl-2-[[ethyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-benzylsulfanyl-2-[[ethyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid is CCN(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(-c2ccccc2)c1.
What is the InChIKey of (2R)-3-benzylsulfanyl-2-[[ethyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid?
The InChIKey is HCSZAFDFMKMKAM-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-2-28(24(29)22-15-9-14-21(16-22)20-12-7-4-8-13-20)26(32)27-23(25(30)31)18-33-17-19-10-5-3-6-11-19/h3-16,23H,2,17-18H2,1H3,(H,27,32)(H,30,31)/t23-/m0/s1.
What are the key properties of (2R)-3-benzylsulfanyl-2-[[ethyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid?
(2R)-3-benzylsulfanyl-2-[[ethyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid has a molecular weight of 462.57 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-benzylsulfanyl-2-[[ethyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 59746313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).