3-[(5-chloroquinolin-8-yl)amino]-2-hydroxy-2-methylpropanoic acid

C13H13ClN2O3 — CID 116783958

IUPAC3-[(5-chloroquinolin-8-yl)amino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNc1ccc(Cl)c2cccnc12)C(=O)O
InChIInChI=1S/C13H13ClN2O3/c1-13(19,12(17)18)7-16-10-5-4-9(14)8-3-2-6-15-11(8)10/h2-6,16,19H,7H2,1H3,(H,17,18)
InChIKeyWILMTLLDHXBQRE-UHFFFAOYSA-N
MW280.71 g/mol
LogP2.14
Rot. Bonds4

About 3-[(5-chloroquinolin-8-yl)amino]-2-hydroxy-2-methylpropanoic acid

3-[(5-chloroquinolin-8-yl)amino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 116783958) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 3-[(5-chloroquinolin-8-yl)amino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-chloroquinolin-8-yl)amino]-2-hydroxy-2-methylpropanoic acid
PubChem CID116783958
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name3-[(5-chloroquinolin-8-yl)amino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNc1ccc(Cl)c2cccnc12)C(=O)O
InChIInChI=1S/C13H13ClN2O3/c1-13(19,12(17)18)7-16-10-5-4-9(14)8-3-2-6-15-11(8)10/h2-6,16,19H,7H2,1H3,(H,17,18)
InChIKeyWILMTLLDHXBQRE-UHFFFAOYSA-N
XLogP2.14
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-chloroquinolin-8-yl)amino]acetic acid
CID 116783965
4-[(5-chloroquinolin-8-yl)amino]-2-methylbutan-2-ol
CID 116783853
3-amino-N-(5-chloroquinolin-8-yl)-2,2,3-trimethylbutanamide
CID 65269986
6-[(5-chloroquinolin-8-yl)amino]hexanoic acid
CID 116784056
3-chloro-N-(5-chloroquinolin-8-yl)-2,2-dimethylpropanamide
CID 63680758
tert-butyl N-[3-[(5-chloroquinolin-8-yl)amino]propyl]carbamate
CID 103821885
butyl 2-[(5-chloroquinolin-8-yl)amino]acetate
CID 116783881
2-[(5-chloroquinolin-8-yl)amino]-1-morpholin-4-ylethanone
CID 116783960
2-[(5-chloroquinolin-8-yl)amino]propanoic acid
CID 66172326
N-butan-2-yl-2-[(5-chloroquinolin-8-yl)amino]acetamide
CID 116783982
5-[[(5-chloroquinolin-8-yl)amino]methyl]furan-3-carboxylic acid
CID 104608662
5-chloro-N-(2-ethylsulfonylethyl)quinolin-8-amine
CID 116783967

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloroquinolin-8-yl)amino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(5-chloroquinolin-8-yl)amino]-2-hydroxy-2-methylpropanoic acid (CID 116783958) is 3-[(5-chloroquinolin-8-yl)amino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-chloroquinolin-8-yl)amino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-chloroquinolin-8-yl)amino]-2-hydroxy-2-methylpropanoic acid is CC(O)(CNc1ccc(Cl)c2cccnc12)C(=O)O.
What is the InChIKey of 3-[(5-chloroquinolin-8-yl)amino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is WILMTLLDHXBQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-13(19,12(17)18)7-16-10-5-4-9(14)8-3-2-6-15-11(8)10/h2-6,16,19H,7H2,1H3,(H,17,18).
What are the key properties of 3-[(5-chloroquinolin-8-yl)amino]-2-hydroxy-2-methylpropanoic acid?
3-[(5-chloroquinolin-8-yl)amino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 280.71 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloroquinolin-8-yl)amino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 116783958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).