2-[[(1R)-1-carboxy-2-phenylethyl]amino]-6-chloroquinoline-3-carboxylic acid

C19H15ClN2O4 — CID 45256876

IUPAC2-[[(1R)-1-carboxy-2-phenylethyl]amino]-6-chloroquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cc(Cl)ccc2nc1N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H15ClN2O4/c20-13-6-7-15-12(9-13)10-14(18(23)24)17(21-15)22-16(19(25)26)8-11-4-2-1-3-5-11/h1-7,9-10,16H,8H2,(H,21,22)(H,23,24)(H,25,26)/t16-/m1/s1
InChIKeyKMWMEVIMUGZSLB-MRXNPFEDSA-N
MW370.79 g/mol
LogP3.69
Rot. Bonds6

About 2-[[(1R)-1-carboxy-2-phenylethyl]amino]-6-chloroquinoline-3-carboxylic acid

2-[[(1R)-1-carboxy-2-phenylethyl]amino]-6-chloroquinoline-3-carboxylic acid (PubChem CID 45256876) has the molecular formula C19H15ClN2O4 and a molecular weight of 370.79 g/mol. Its IUPAC name is 2-[[(1R)-1-carboxy-2-phenylethyl]amino]-6-chloroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(1R)-1-carboxy-2-phenylethyl]amino]-6-chloroquinoline-3-carboxylic acid
PubChem CID45256876
Molecular FormulaC19H15ClN2O4
Molecular Weight370.79 g/mol
Exact Mass370.07
IUPAC Name2-[[(1R)-1-carboxy-2-phenylethyl]amino]-6-chloroquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cc(Cl)ccc2nc1N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H15ClN2O4/c20-13-6-7-15-12(9-13)10-14(18(23)24)17(21-15)22-16(19(25)26)8-11-4-2-1-3-5-11/h1-7,9-10,16H,8H2,(H,21,22)(H,23,24)(H,25,26)/t16-/m1/s1
InChIKeyKMWMEVIMUGZSLB-MRXNPFEDSA-N
XLogP3.69
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.79
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-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-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45254373
2-[[1-carboxy-2-(3-fluorophenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45256347
2-[[(1S)-1-carboxy-2-(3-chloro-4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45255158
2-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 67359553
2-[[1-carboxy-2-[4-(6-chloroquinolin-2-yl)oxyphenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 67377073
2-[(1-carboxy-2-thiophen-2-ylethyl)amino]-6-chloroquinoline-3-carboxylic acid
CID 45255966
2-[[1-carboxy-2-[4-[(3-carboxy-2-pyridinyl)oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 68631565
2-[(1-carboxy-2-phenylethyl)amino]-6-chloro-8-methylquinoline-3-carboxylic acid
CID 67358158
2-[[(1S)-1-carboxy-2-[4-(8-chloroquinolin-2-yl)oxyphenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 67360129

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-carboxy-2-phenylethyl]amino]-6-chloroquinoline-3-carboxylic acid?
The IUPAC name of 2-[[(1R)-1-carboxy-2-phenylethyl]amino]-6-chloroquinoline-3-carboxylic acid (CID 45256876) is 2-[[(1R)-1-carboxy-2-phenylethyl]amino]-6-chloroquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[[(1R)-1-carboxy-2-phenylethyl]amino]-6-chloroquinoline-3-carboxylic acid?
The canonical SMILES for 2-[[(1R)-1-carboxy-2-phenylethyl]amino]-6-chloroquinoline-3-carboxylic acid is O=C(O)c1cc2cc(Cl)ccc2nc1N[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[(1R)-1-carboxy-2-phenylethyl]amino]-6-chloroquinoline-3-carboxylic acid?
The InChIKey is KMWMEVIMUGZSLB-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H15ClN2O4/c20-13-6-7-15-12(9-13)10-14(18(23)24)17(21-15)22-16(19(25)26)8-11-4-2-1-3-5-11/h1-7,9-10,16H,8H2,(H,21,22)(H,23,24)(H,25,26)/t16-/m1/s1.
What are the key properties of 2-[[(1R)-1-carboxy-2-phenylethyl]amino]-6-chloroquinoline-3-carboxylic acid?
2-[[(1R)-1-carboxy-2-phenylethyl]amino]-6-chloroquinoline-3-carboxylic acid has a molecular weight of 370.79 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-carboxy-2-phenylethyl]amino]-6-chloroquinoline-3-carboxylic acid is sourced from PubChem (CID 45256876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).