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

C17H23ClN2O5S — CID 41259616

IUPAC(2R,3R)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(=O)O
InChIInChI=1S/C17H23ClN2O5S/c1-3-11(2)15(17(22)23)19-16(21)12-6-7-13(18)14(10-12)26(24,25)20-8-4-5-9-20/h6-7,10-11,15H,3-5,8-9H2,1-2H3,(H,19,21)(H,22,23)/t11-,15-/m1/s1
InChIKeyFHUOIRKDJNZVMW-IAQYHMDHSA-N
MW402.90 g/mol
LogP2.35
Rot. Bonds7

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

(2R,3R)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylpentanoic acid (PubChem CID 41259616) has the molecular formula C17H23ClN2O5S and a molecular weight of 402.90 g/mol. Its IUPAC name is (2R,3R)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2R,3R)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylpentanoic acid
PubChem CID41259616
Molecular FormulaC17H23ClN2O5S
Molecular Weight402.90 g/mol
Exact Mass402.10
IUPAC Name(2R,3R)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(=O)O
InChIInChI=1S/C17H23ClN2O5S/c1-3-11(2)15(17(22)23)19-16(21)12-6-7-13(18)14(10-12)26(24,25)20-8-4-5-9-20/h6-7,10-11,15H,3-5,8-9H2,1-2H3,(H,19,21)(H,22,23)/t11-,15-/m1/s1
InChIKeyFHUOIRKDJNZVMW-IAQYHMDHSA-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

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Related Compounds

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CID 4806697
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(2S)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-4-methylpentanoic acid
CID 31315997
4-chloro-N-(1-methoxypropan-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
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4-chloro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
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3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
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3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide
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3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1R)-1-(4-methoxyphenyl)propyl]benzamide
CID 94013312
(2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 61174170
4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
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4-chloro-N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide
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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2R,3R)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylpentanoic acid (CID 41259616) is (2R,3R)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2R,3R)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2R,3R)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylpentanoic acid is CC[C@@H](C)[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(=O)O.
What is the InChIKey of (2R,3R)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylpentanoic acid?
The InChIKey is FHUOIRKDJNZVMW-IAQYHMDHSA-N. The full InChI is InChI=1S/C17H23ClN2O5S/c1-3-11(2)15(17(22)23)19-16(21)12-6-7-13(18)14(10-12)26(24,25)20-8-4-5-9-20/h6-7,10-11,15H,3-5,8-9H2,1-2H3,(H,19,21)(H,22,23)/t11-,15-/m1/s1.
What are the key properties of (2R,3R)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylpentanoic acid?
(2R,3R)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-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 (2R,3R)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 41259616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).