(2R,4S)-4-(butanoylamino)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

C14H16Cl2N2O3 — CID 15168509

IUPAC(2R,4S)-4-(butanoylamino)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESCCCC(=O)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C14H16Cl2N2O3/c1-2-3-12(19)18-10-6-11(14(20)21)17-9-5-7(15)4-8(16)13(9)10/h4-5,10-11,17H,2-3,6H2,1H3,(H,18,19)(H,20,21)/t10-,11+/m0/s1
InChIKeyKBKZVGPXCPXUCR-WDEREUQCSA-N
MW331.20 g/mol
LogP3.22
Rot. Bonds4

About (2R,4S)-4-(butanoylamino)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

(2R,4S)-4-(butanoylamino)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (PubChem CID 15168509) has the molecular formula C14H16Cl2N2O3 and a molecular weight of 331.20 g/mol. Its IUPAC name is (2R,4S)-4-(butanoylamino)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-(butanoylamino)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
PubChem CID15168509
Molecular FormulaC14H16Cl2N2O3
Molecular Weight331.20 g/mol
Exact Mass330.05
IUPAC Name(2R,4S)-4-(butanoylamino)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESCCCC(=O)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C14H16Cl2N2O3/c1-2-3-12(19)18-10-6-11(14(20)21)17-9-5-7(15)4-8(16)13(9)10/h4-5,10-11,17H,2-3,6H2,1H3,(H,18,19)(H,20,21)/t10-,11+/m0/s1
InChIKeyKBKZVGPXCPXUCR-WDEREUQCSA-N
XLogP3.22
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2R,4S)-4-(butanoylamino)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-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

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-(butanoylamino)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The IUPAC name of (2R,4S)-4-(butanoylamino)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (CID 15168509) is (2R,4S)-4-(butanoylamino)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-(butanoylamino)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The canonical SMILES for (2R,4S)-4-(butanoylamino)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is CCCC(=O)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21.
What is the InChIKey of (2R,4S)-4-(butanoylamino)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The InChIKey is KBKZVGPXCPXUCR-WDEREUQCSA-N. The full InChI is InChI=1S/C14H16Cl2N2O3/c1-2-3-12(19)18-10-6-11(14(20)21)17-9-5-7(15)4-8(16)13(9)10/h4-5,10-11,17H,2-3,6H2,1H3,(H,18,19)(H,20,21)/t10-,11+/m0/s1.
What are the key properties of (2R,4S)-4-(butanoylamino)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
(2R,4S)-4-(butanoylamino)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid has a molecular weight of 331.20 g/mol, XLogP of 3.22, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-(butanoylamino)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is sourced from PubChem (CID 15168509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).