(2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

C16H13ClN4O4 — CID 87120350

IUPAC(2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1cnc[nH]1)C(=O)O)c1nc(Cl)c2ccccc2c1O
InChIInChI=1S/C16H13ClN4O4/c17-14-10-4-2-1-3-9(10)13(22)12(21-14)15(23)20-11(16(24)25)5-8-6-18-7-19-8/h1-4,6-7,11,22H,5H2,(H,18,19)(H,20,23)(H,24,25)/t11-/m0/s1
InChIKeyXYGJJVIZDZGHOX-NSHDSACASA-N
MW360.76 g/mol
LogP1.74
Rot. Bonds5

About (2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 87120350) has the molecular formula C16H13ClN4O4 and a molecular weight of 360.76 g/mol. Its IUPAC name is (2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID87120350
Molecular FormulaC16H13ClN4O4
Molecular Weight360.76 g/mol
Exact Mass360.06
IUPAC Name(2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1cnc[nH]1)C(=O)O)c1nc(Cl)c2ccccc2c1O
InChIInChI=1S/C16H13ClN4O4/c17-14-10-4-2-1-3-9(10)13(22)12(21-14)15(23)20-11(16(24)25)5-8-6-18-7-19-8/h1-4,6-7,11,22H,5H2,(H,18,19)(H,20,23)(H,24,25)/t11-/m0/s1
InChIKeyXYGJJVIZDZGHOX-NSHDSACASA-N
XLogP1.74
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.76
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(5-chlorothiophene-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 93306133
2-[(3-chlorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 16773784
2-[(4-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 43184154
(2R)-3-(1H-imidazol-5-yl)-2-[(2-methylbenzoyl)amino]propanoic acid
CID 30047772
2-[(4-chloro-2-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 43100089
(2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 175906172
2-[(3-chloropyridine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 66462995
(2S)-2-[(2-chlorofuran-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 106683292
(2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894207
(2R)-3-(1H-imidazol-5-yl)-2-(pyridine-3-carbonylamino)propanoic acid
CID 30051636
(2R)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 11055328
(2S)-3-(1H-imidazol-5-yl)-2-(phenylcarbamoylamino)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 87120350) is (2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is O=C(N[C@@H](Cc1cnc[nH]1)C(=O)O)c1nc(Cl)c2ccccc2c1O.
What is the InChIKey of (2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is XYGJJVIZDZGHOX-NSHDSACASA-N. The full InChI is InChI=1S/C16H13ClN4O4/c17-14-10-4-2-1-3-9(10)13(22)12(21-14)15(23)20-11(16(24)25)5-8-6-18-7-19-8/h1-4,6-7,11,22H,5H2,(H,18,19)(H,20,23)(H,24,25)/t11-/m0/s1.
What are the key properties of (2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 360.76 g/mol, XLogP of 1.74, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 87120350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).