(3S)-1-[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid

C18H23ClN2O4 — CID 119173939

IUPAC(3S)-1-[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C18H23ClN2O4/c1-11(2)15(20-16(22)12-5-7-14(19)8-6-12)17(23)21-9-3-4-13(10-21)18(24)25/h5-8,11,13,15H,3-4,9-10H2,1-2H3,(H,20,22)(H,24,25)/t13-,15?/m0/s1
InChIKeyXJXFQVFHXRQLAO-CFMCSPIPSA-N
MW366.85 g/mol
LogP2.42
Rot. Bonds5

About (3S)-1-[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid

(3S)-1-[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid (PubChem CID 119173939) has the molecular formula C18H23ClN2O4 and a molecular weight of 366.85 g/mol. Its IUPAC name is (3S)-1-[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid
PubChem CID119173939
Molecular FormulaC18H23ClN2O4
Molecular Weight366.85 g/mol
Exact Mass366.13
IUPAC Name(3S)-1-[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C18H23ClN2O4/c1-11(2)15(20-16(22)12-5-7-14(19)8-6-12)17(23)21-9-3-4-13(10-21)18(24)25/h5-8,11,13,15H,3-4,9-10H2,1-2H3,(H,20,22)(H,24,25)/t13-,15?/m0/s1
InChIKeyXJXFQVFHXRQLAO-CFMCSPIPSA-N
XLogP2.42
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-1-[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic 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

N-[1-[3-(1-aminoethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide;hydrochloride
CID 119596484
(3S)-1-[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid
CID 119173519
4-chloro-N-[(2S)-1-(3,5-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 43002401
N-[(2S)-1-(4-benzoylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 25496758
(3R)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-3-carboxylic acid
CID 81118766
N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide;hydrochloride
CID 119486980
4-chloro-N-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide
CID 112799549
(3S)-1-[3-methyl-2-(3-methylbutanoylamino)butanoyl]piperidine-3-carboxylic acid
CID 119174275
1-[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]piperidine-3-carboxylic acid
CID 119167769
2-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid
CID 119170132
1-[2-[(4-chlorobenzoyl)amino]propanoyl]piperidine-4-carboxylic acid
CID 119349897
4-chloro-N-[3-methyl-1-[3-(methylamino)piperidin-1-yl]-1-oxopentan-2-yl]benzamide;hydrochloride
CID 119487477

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid (CID 119173939) is (3S)-1-[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid is CC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid?
The InChIKey is XJXFQVFHXRQLAO-CFMCSPIPSA-N. The full InChI is InChI=1S/C18H23ClN2O4/c1-11(2)15(20-16(22)12-5-7-14(19)8-6-12)17(23)21-9-3-4-13(10-21)18(24)25/h5-8,11,13,15H,3-4,9-10H2,1-2H3,(H,20,22)(H,24,25)/t13-,15?/m0/s1.
What are the key properties of (3S)-1-[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid?
(3S)-1-[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid has a molecular weight of 366.85 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119173939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).