(2S)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-4-methylpentanoic acid

C17H23ClN2O5S — CID 31315997

IUPAC(2S)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(=O)O
InChIInChI=1S/C17H23ClN2O5S/c1-11(2)9-14(17(22)23)19-16(21)12-5-6-13(18)15(10-12)26(24,25)20-7-3-4-8-20/h5-6,10-11,14H,3-4,7-9H2,1-2H3,(H,19,21)(H,22,23)/t14-/m0/s1
InChIKeyGQRJHHYSFUQMEK-AWEZNQCLSA-N
MW402.90 g/mol
LogP2.35
Rot. Bonds7

About (2S)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-4-methylpentanoic acid

(2S)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-4-methylpentanoic acid (PubChem CID 31315997) has the molecular formula C17H23ClN2O5S and a molecular weight of 402.90 g/mol. Its IUPAC name is (2S)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-4-methylpentanoic acid
PubChem CID31315997
Molecular FormulaC17H23ClN2O5S
Molecular Weight402.90 g/mol
Exact Mass402.10
IUPAC Name(2S)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(=O)O
InChIInChI=1S/C17H23ClN2O5S/c1-11(2)9-14(17(22)23)19-16(21)12-5-6-13(18)15(10-12)26(24,25)20-7-3-4-8-20/h5-6,10-11,14H,3-4,7-9H2,1-2H3,(H,19,21)(H,22,23)/t14-/m0/s1
InChIKeyGQRJHHYSFUQMEK-AWEZNQCLSA-N
XLogP2.35
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-4-methylpentanoic 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

4-chloro-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 4806697
4-chloro-N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide
CID 43876229
(2R,3R)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylpentanoic acid
CID 41259616
4-chloro-N-[(2S)-3-methylbutan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 8923234
4-chloro-N-(1-methoxypropan-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 18166551
(2R)-2-[(3,4-dichlorobenzoyl)amino]-4-methylpentanoic acid
CID 78975640
methyl 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-phenylpropanoate
CID 4807317
4-chloro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 8733033
(2S)-2-[(3-bromo-4-chlorobenzoyl)amino]-4-methylpentanoic acid
CID 114025710
3-(azepan-1-ylsulfonyl)-4-chloro-N-[1-(3,4-dimethylphenyl)ethyl]benzamide
CID 132674694
N'-benzoyl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 2543514
2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl-di(propan-2-yl)azanium
CID 8919180

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-4-methylpentanoic acid (CID 31315997) is (2S)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-4-methylpentanoic acid?
The InChIKey is GQRJHHYSFUQMEK-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23ClN2O5S/c1-11(2)9-14(17(22)23)19-16(21)12-5-6-13(18)15(10-12)26(24,25)20-7-3-4-8-20/h5-6,10-11,14H,3-4,7-9H2,1-2H3,(H,19,21)(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-4-methylpentanoic acid?
(2S)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-4-methylpentanoic acid has a molecular weight of 402.90 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 31315997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).