2-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid

C26H21ClN2O5 — CID 45254373

IUPAC2-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cc(Cl)ccc2nc1N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C26H21ClN2O5/c27-19-8-11-22-18(13-19)14-21(25(30)31)24(28-22)29-23(26(32)33)12-16-6-9-20(10-7-16)34-15-17-4-2-1-3-5-17/h1-11,13-14,23H,12,15H2,(H,28,29)(H,30,31)(H,32,33)/t23-/m0/s1
InChIKeyIUXOABFZTBLHKF-QHCPKHFHSA-N
MW476.92 g/mol
LogP5.27
Rot. Bonds9

About 2-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid

2-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid (PubChem CID 45254373) has the molecular formula C26H21ClN2O5 and a molecular weight of 476.92 g/mol. Its IUPAC name is 2-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
PubChem CID45254373
Molecular FormulaC26H21ClN2O5
Molecular Weight476.92 g/mol
Exact Mass476.11
IUPAC Name2-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cc(Cl)ccc2nc1N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C26H21ClN2O5/c27-19-8-11-22-18(13-19)14-21(25(30)31)24(28-22)29-23(26(32)33)12-16-6-9-20(10-7-16)34-15-17-4-2-1-3-5-17/h1-11,13-14,23H,12,15H2,(H,28,29)(H,30,31)(H,32,33)/t23-/m0/s1
InChIKeyIUXOABFZTBLHKF-QHCPKHFHSA-N
XLogP5.27
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.92
LogP ≤ 55.27
H-Bond Donors ≤ 53
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-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45254559
2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 67357599
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-[(3-carboxy-2-pyridinyl)oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 68631565
2-[[1-carboxy-2-[4-(6-chloroquinolin-2-yl)oxyphenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 67377073
2-[[1-carboxy-2-(3-fluorophenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45256347
2-[[(1S)-2-[4-[(5-amino-2-pyridinyl)oxy]phenyl]-1-carboxyethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 67357640
2-[[(1S)-2-[4-[(5-bromo-2-pyridinyl)oxy]phenyl]-1-carboxyethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45256528
2-[[(1S)-1-carboxy-2-(3-chloro-4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45255158
2-[[(1S)-1-carboxy-2-[4-(8-chloroquinolin-2-yl)oxyphenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 67360129
2-[(1-carboxy-2-thiophen-2-ylethyl)amino]-6-chloroquinoline-3-carboxylic acid
CID 45255966

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid?
The IUPAC name of 2-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid (CID 45254373) is 2-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid?
The canonical SMILES for 2-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid is O=C(O)c1cc2cc(Cl)ccc2nc1N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid?
The InChIKey is IUXOABFZTBLHKF-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H21ClN2O5/c27-19-8-11-22-18(13-19)14-21(25(30)31)24(28-22)29-23(26(32)33)12-16-6-9-20(10-7-16)34-15-17-4-2-1-3-5-17/h1-11,13-14,23H,12,15H2,(H,28,29)(H,30,31)(H,32,33)/t23-/m0/s1.
What are the key properties of 2-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid?
2-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid has a molecular weight of 476.92 g/mol, XLogP of 5.27, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid is sourced from PubChem (CID 45254373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).