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

C19H15ClN2O4 — CID 71655145

IUPAC(2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)c1nc(Cl)c2ccccc2c1O
InChIInChI=1S/C19H15ClN2O4/c20-17-13-9-5-4-8-12(13)16(23)15(22-17)18(24)21-14(19(25)26)10-11-6-2-1-3-7-11/h1-9,14,23H,10H2,(H,21,24)(H,25,26)/t14-/m0/s1
InChIKeyQZRXYSFKUSQNIL-AWEZNQCLSA-N
MW370.79 g/mol
LogP3.02
Rot. Bonds5

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

(2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 71655145) has the molecular formula C19H15ClN2O4 and a molecular weight of 370.79 g/mol. Its IUPAC name is (2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-phenylpropanoic acid
PubChem CID71655145
Molecular FormulaC19H15ClN2O4
Molecular Weight370.79 g/mol
Exact Mass370.07
IUPAC Name(2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)c1nc(Cl)c2ccccc2c1O
InChIInChI=1S/C19H15ClN2O4/c20-17-13-9-5-4-8-12(13)16(23)15(22-17)18(24)21-14(19(25)26)10-11-6-2-1-3-7-11/h1-9,14,23H,10H2,(H,21,24)(H,25,26)/t14-/m0/s1
InChIKeyQZRXYSFKUSQNIL-AWEZNQCLSA-N
XLogP3.02
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.79
LogP ≤ 53.02
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]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-phenylpropanoic acid (CID 71655145) is (2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-phenylpropanoic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1nc(Cl)c2ccccc2c1O.
What is the InChIKey of (2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is QZRXYSFKUSQNIL-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H15ClN2O4/c20-17-13-9-5-4-8-12(13)16(23)15(22-17)18(24)21-14(19(25)26)10-11-6-2-1-3-7-11/h1-9,14,23H,10H2,(H,21,24)(H,25,26)/t14-/m0/s1.
What are the key properties of (2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-phenylpropanoic acid?
(2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 370.79 g/mol, XLogP of 3.02, 5 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]-3-phenylpropanoic acid is sourced from PubChem (CID 71655145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).