(2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid

C26H33N3O7S — CID 21025253

IUPAC(2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@H](NC(=O)C2(N(C)S(=O)(=O)Cc3ccccc3)CCCC2)C(=O)O)cc1
InChIInChI=1S/C26H33N3O7S/c1-28(2)25(33)36-21-13-11-19(12-14-21)17-22(23(30)31)27-24(32)26(15-7-8-16-26)29(3)37(34,35)18-20-9-5-4-6-10-20/h4-6,9-14,22H,7-8,15-18H2,1-3H3,(H,27,32)(H,30,31)/t22-/m0/s1
InChIKeyGVUCQTOZKANXNL-QFIPXVFZSA-N
MW531.63 g/mol
LogP2.63
Rot. Bonds10

About (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid

(2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (PubChem CID 21025253) has the molecular formula C26H33N3O7S and a molecular weight of 531.63 g/mol. Its IUPAC name is (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
PubChem CID21025253
Molecular FormulaC26H33N3O7S
Molecular Weight531.63 g/mol
Exact Mass531.20
IUPAC Name(2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@H](NC(=O)C2(N(C)S(=O)(=O)Cc3ccccc3)CCCC2)C(=O)O)cc1
InChIInChI=1S/C26H33N3O7S/c1-28(2)25(33)36-21-13-11-19(12-14-21)17-22(23(30)31)27-24(32)26(15-7-8-16-26)29(3)37(34,35)18-20-9-5-4-6-10-20/h4-6,9-14,22H,7-8,15-18H2,1-3H3,(H,27,32)(H,30,31)/t22-/m0/s1
InChIKeyGVUCQTOZKANXNL-QFIPXVFZSA-N
XLogP2.63
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]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

methyl (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoate
CID 21025249
ethyl (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate
CID 21025252
(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 21349554
(2S)-2-(cyclohexanecarbonylamino)-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 142014823
(2R)-2-[(1-aminocyclopentanecarbonyl)amino]-3-phenylpropanoic acid
CID 103869046
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(2-oxo-1-phenylmethoxycarbonylimidazolidine-4-carbonyl)amino]propanoic acid
CID 70080019
(2S)-3-(4-methoxyphenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid
CID 54228911
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 22901105
(2S)-2-[[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidine-5-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 15922375
(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 139663590
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-morpholin-4-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 22901118
2-[[2-(4-acetyloxyphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 23218299

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (CID 21025253) is (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)C2(N(C)S(=O)(=O)Cc3ccccc3)CCCC2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The InChIKey is GVUCQTOZKANXNL-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H33N3O7S/c1-28(2)25(33)36-21-13-11-19(12-14-21)17-22(23(30)31)27-24(32)26(15-7-8-16-26)29(3)37(34,35)18-20-9-5-4-6-10-20/h4-6,9-14,22H,7-8,15-18H2,1-3H3,(H,27,32)(H,30,31)/t22-/m0/s1.
What are the key properties of (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
(2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid has a molecular weight of 531.63 g/mol, XLogP of 2.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is sourced from PubChem (CID 21025253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).