2-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-6-chloroquinoline-3-carboxylic acid

C13H11ClN2O5 — CID 67359553

IUPAC2-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-6-chloroquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cc(Cl)ccc2nc1N[C@@H](CO)C(=O)O
InChIInChI=1S/C13H11ClN2O5/c14-7-1-2-9-6(3-7)4-8(12(18)19)11(15-9)16-10(5-17)13(20)21/h1-4,10,17H,5H2,(H,15,16)(H,18,19)(H,20,21)/t10-/m0/s1
InChIKeyGPSANESBNQJRSG-JTQLQIEISA-N
MW310.69 g/mol
LogP1.44
Rot. Bonds5

About 2-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-6-chloroquinoline-3-carboxylic acid

2-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-6-chloroquinoline-3-carboxylic acid (PubChem CID 67359553) has the molecular formula C13H11ClN2O5 and a molecular weight of 310.69 g/mol. Its IUPAC name is 2-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-6-chloroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-6-chloroquinoline-3-carboxylic acid
PubChem CID67359553
Molecular FormulaC13H11ClN2O5
Molecular Weight310.69 g/mol
Exact Mass310.04
IUPAC Name2-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-6-chloroquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cc(Cl)ccc2nc1N[C@@H](CO)C(=O)O
InChIInChI=1S/C13H11ClN2O5/c14-7-1-2-9-6(3-7)4-8(12(18)19)11(15-9)16-10(5-17)13(20)21/h1-4,10,17H,5H2,(H,15,16)(H,18,19)(H,20,21)/t10-/m0/s1
InChIKeyGPSANESBNQJRSG-JTQLQIEISA-N
XLogP1.44
TPSA119.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.69
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(1R)-1-carboxy-2-phenylethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45256876
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-[(1-carboxy-2-thiophen-2-ylethyl)amino]-6-chloroquinoline-3-carboxylic acid
CID 45255966
2-[[(1S)-1-carboxy-2-(3-chloro-4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45255158
2-[[1-carboxy-2-(3-fluorophenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45256347
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-(carboxymethylamino)-6-chloroquinoline-3-carboxylic acid
CID 67358680
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-[[1-carboxy-2-[4-[(3-carboxy-2-pyridinyl)oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 68631565

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-6-chloroquinoline-3-carboxylic acid?
The IUPAC name of 2-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-6-chloroquinoline-3-carboxylic acid (CID 67359553) is 2-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-6-chloroquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-6-chloroquinoline-3-carboxylic acid?
The canonical SMILES for 2-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-6-chloroquinoline-3-carboxylic acid is O=C(O)c1cc2cc(Cl)ccc2nc1N[C@@H](CO)C(=O)O.
What is the InChIKey of 2-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-6-chloroquinoline-3-carboxylic acid?
The InChIKey is GPSANESBNQJRSG-JTQLQIEISA-N. The full InChI is InChI=1S/C13H11ClN2O5/c14-7-1-2-9-6(3-7)4-8(12(18)19)11(15-9)16-10(5-17)13(20)21/h1-4,10,17H,5H2,(H,15,16)(H,18,19)(H,20,21)/t10-/m0/s1.
What are the key properties of 2-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-6-chloroquinoline-3-carboxylic acid?
2-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-6-chloroquinoline-3-carboxylic acid has a molecular weight of 310.69 g/mol, XLogP of 1.44, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-6-chloroquinoline-3-carboxylic acid is sourced from PubChem (CID 67359553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).