(2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]propanoic acid

C13H11ClN2O4 — CID 44591754

IUPAC(2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]propanoic acid
SMILESC[C@H](NC(=O)c1nc(Cl)c2ccccc2c1O)C(=O)O
InChIInChI=1S/C13H11ClN2O4/c1-6(13(19)20)15-12(18)9-10(17)7-4-2-3-5-8(7)11(14)16-9/h2-6,17H,1H3,(H,15,18)(H,19,20)/t6-/m0/s1
InChIKeyQJWFWOUODUTVCE-LURJTMIESA-N
MW294.69 g/mol
LogP1.80
Rot. Bonds3

About (2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]propanoic acid

(2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]propanoic acid (PubChem CID 44591754) has the molecular formula C13H11ClN2O4 and a molecular weight of 294.69 g/mol. Its IUPAC name is (2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]propanoic acid
PubChem CID44591754
Molecular FormulaC13H11ClN2O4
Molecular Weight294.69 g/mol
Exact Mass294.04
IUPAC Name(2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]propanoic acid
SMILESC[C@H](NC(=O)c1nc(Cl)c2ccccc2c1O)C(=O)O
InChIInChI=1S/C13H11ClN2O4/c1-6(13(19)20)15-12(18)9-10(17)7-4-2-3-5-8(7)11(14)16-9/h2-6,17H,1H3,(H,15,18)(H,19,20)/t6-/m0/s1
InChIKeyQJWFWOUODUTVCE-LURJTMIESA-N
XLogP1.80
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.69
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]propanoic acid (CID 44591754) is (2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]propanoic acid is C[C@H](NC(=O)c1nc(Cl)c2ccccc2c1O)C(=O)O.
What is the InChIKey of (2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]propanoic acid?
The InChIKey is QJWFWOUODUTVCE-LURJTMIESA-N. The full InChI is InChI=1S/C13H11ClN2O4/c1-6(13(19)20)15-12(18)9-10(17)7-4-2-3-5-8(7)11(14)16-9/h2-6,17H,1H3,(H,15,18)(H,19,20)/t6-/m0/s1.
What are the key properties of (2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]propanoic acid?
(2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]propanoic acid has a molecular weight of 294.69 g/mol, XLogP of 1.80, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 44591754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).