(2S)-2-[(6-chloroquinolin-2-yl)amino]-3-(4-methoxyphenyl)propanoic acid

C19H17ClN2O3 — CID 67359606

IUPAC(2S)-2-[(6-chloroquinolin-2-yl)amino]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C[C@H](Nc2ccc3cc(Cl)ccc3n2)C(=O)O)cc1
InChIInChI=1S/C19H17ClN2O3/c1-25-15-6-2-12(3-7-15)10-17(19(23)24)22-18-9-4-13-11-14(20)5-8-16(13)21-18/h2-9,11,17H,10H2,1H3,(H,21,22)(H,23,24)/t17-/m0/s1
InChIKeyPBJOKTXFEXAVJP-KRWDZBQOSA-N
MW356.81 g/mol
LogP4.00
Rot. Bonds6

About (2S)-2-[(6-chloroquinolin-2-yl)amino]-3-(4-methoxyphenyl)propanoic acid

(2S)-2-[(6-chloroquinolin-2-yl)amino]-3-(4-methoxyphenyl)propanoic acid (PubChem CID 67359606) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is (2S)-2-[(6-chloroquinolin-2-yl)amino]-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(6-chloroquinolin-2-yl)amino]-3-(4-methoxyphenyl)propanoic acid
PubChem CID67359606
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC Name(2S)-2-[(6-chloroquinolin-2-yl)amino]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C[C@H](Nc2ccc3cc(Cl)ccc3n2)C(=O)O)cc1
InChIInChI=1S/C19H17ClN2O3/c1-25-15-6-2-12(3-7-15)10-17(19(23)24)22-18-9-4-13-11-14(20)5-8-16(13)21-18/h2-9,11,17H,10H2,1H3,(H,21,22)(H,23,24)/t17-/m0/s1
InChIKeyPBJOKTXFEXAVJP-KRWDZBQOSA-N
XLogP4.00
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(6-chloroquinolin-2-yl)amino]-3-(4-methoxyphenyl)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

2-[[1-carboxy-2-[4-(6-chloroquinolin-2-yl)oxyphenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 67377073
2-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45254373
2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 67357599
2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45254559
2-[[(1R)-1-carboxy-2-phenylethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45256876
2-[[1-carboxy-2-[4-[(3-carboxy-2-pyridinyl)oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 68631565
2-[[(1S)-1-carboxy-2-[4-(8-chloroquinolin-2-yl)oxyphenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 67360129
2-[[(1S)-2-[4-[(5-bromo-2-pyridinyl)oxy]phenyl]-1-carboxyethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45256528
2-[[(1S)-2-[4-[(5-amino-2-pyridinyl)oxy]phenyl]-1-carboxyethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 67357640
2-[[1-carboxy-2-[3-[2-carboxy-2-[(3-carboxy-6-chloroquinolin-2-yl)amino]ethyl]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45255965
2-[[1-[[1-carboxy-2-(2-chloro-5-methoxyphenyl)ethyl]amino]-3-(2-chloro-5-methoxyphenyl)-1-oxopropan-2-yl]amino]-6-chloroquinoline-3-carboxylic acid
CID 67359244
2-[[(1S)-1-carboxy-2-(3-chloro-4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45255158

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-chloroquinolin-2-yl)amino]-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[(6-chloroquinolin-2-yl)amino]-3-(4-methoxyphenyl)propanoic acid (CID 67359606) is (2S)-2-[(6-chloroquinolin-2-yl)amino]-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[(6-chloroquinolin-2-yl)amino]-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[(6-chloroquinolin-2-yl)amino]-3-(4-methoxyphenyl)propanoic acid is COc1ccc(C[C@H](Nc2ccc3cc(Cl)ccc3n2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(6-chloroquinolin-2-yl)amino]-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is PBJOKTXFEXAVJP-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-25-15-6-2-12(3-7-15)10-17(19(23)24)22-18-9-4-13-11-14(20)5-8-16(13)21-18/h2-9,11,17H,10H2,1H3,(H,21,22)(H,23,24)/t17-/m0/s1.
What are the key properties of (2S)-2-[(6-chloroquinolin-2-yl)amino]-3-(4-methoxyphenyl)propanoic acid?
(2S)-2-[(6-chloroquinolin-2-yl)amino]-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 356.81 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-chloroquinolin-2-yl)amino]-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 67359606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).