2-hydroxy-3-(isoquinoline-1-carbonylamino)propanoic acid

C13H12N2O4 — CID 66166243

IUPAC2-hydroxy-3-(isoquinoline-1-carbonylamino)propanoic acid
SMILESO=C(NCC(O)C(=O)O)c1nccc2ccccc12
InChIInChI=1S/C13H12N2O4/c16-10(13(18)19)7-15-12(17)11-9-4-2-1-3-8(9)5-6-14-11/h1-6,10,16H,7H2,(H,15,17)(H,18,19)
InChIKeyUBJWGBHFVOZTIP-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.41
Rot. Bonds4

About 2-hydroxy-3-(isoquinoline-1-carbonylamino)propanoic acid

2-hydroxy-3-(isoquinoline-1-carbonylamino)propanoic acid (PubChem CID 66166243) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-hydroxy-3-(isoquinoline-1-carbonylamino)propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(isoquinoline-1-carbonylamino)propanoic acid
PubChem CID66166243
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name2-hydroxy-3-(isoquinoline-1-carbonylamino)propanoic acid
SMILESO=C(NCC(O)C(=O)O)c1nccc2ccccc12
InChIInChI=1S/C13H12N2O4/c16-10(13(18)19)7-15-12(17)11-9-4-2-1-3-8(9)5-6-14-11/h1-6,10,16H,7H2,(H,15,17)(H,18,19)
InChIKeyUBJWGBHFVOZTIP-UHFFFAOYSA-N
XLogP0.41
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chloropropyl)isoquinoline-1-carboxamide
CID 114296363
N-[(2R)-2-(dimethylamino)-2-phenylethyl]isoquinoline-1-carboxamide
CID 52821972
N-(3-amino-2-methylpropyl)isoquinoline-1-carboxamide
CID 62667809
N-[2-(methylamino)propyl]isoquinoline-1-carboxamide;dihydrochloride
CID 120831709
2-hydroxy-3-(naphthalene-1-carbonylamino)propanoic acid
CID 66165230
(2S)-2-hydroxy-3-[(3-hydroxypyridine-2-carbonyl)amino]propanoic acid
CID 107833697
N-(4-bromo-2-methylbutyl)isoquinoline-1-carboxamide
CID 113276128
N-(2-bromo-3-ethylpentyl)isoquinoline-1-carboxamide
CID 106288137
N-(2-aminopentyl)isoquinoline-1-carboxamide
CID 115737738
N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]isoquinoline-1-carboxamide
CID 94824692
ethyl 2-benzyl-3-(isoquinoline-1-carbonylamino)propanoate
CID 60612136
N-[3-(2,4-difluorophenyl)-2-hydroxypropyl]isoquinoline-1-carboxamide
CID 75456773

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(isoquinoline-1-carbonylamino)propanoic acid?
The IUPAC name of 2-hydroxy-3-(isoquinoline-1-carbonylamino)propanoic acid (CID 66166243) is 2-hydroxy-3-(isoquinoline-1-carbonylamino)propanoic acid.
What is the SMILES notation for 2-hydroxy-3-(isoquinoline-1-carbonylamino)propanoic acid?
The canonical SMILES for 2-hydroxy-3-(isoquinoline-1-carbonylamino)propanoic acid is O=C(NCC(O)C(=O)O)c1nccc2ccccc12.
What is the InChIKey of 2-hydroxy-3-(isoquinoline-1-carbonylamino)propanoic acid?
The InChIKey is UBJWGBHFVOZTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c16-10(13(18)19)7-15-12(17)11-9-4-2-1-3-8(9)5-6-14-11/h1-6,10,16H,7H2,(H,15,17)(H,18,19).
What are the key properties of 2-hydroxy-3-(isoquinoline-1-carbonylamino)propanoic acid?
2-hydroxy-3-(isoquinoline-1-carbonylamino)propanoic acid has a molecular weight of 260.25 g/mol, XLogP of 0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(isoquinoline-1-carbonylamino)propanoic acid is sourced from PubChem (CID 66166243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).