(2R)-2-[[4-(hydroxymethoxymethyl)-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid

C21H20N2O6 — CID 68838851

IUPAC(2R)-2-[[4-(hydroxymethoxymethyl)-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)c1ncc2cc(Oc3ccccc3)ccc2c1COCO)C(=O)O
InChIInChI=1S/C21H20N2O6/c1-13(21(26)27)23-20(25)19-18(11-28-12-24)17-8-7-16(9-14(17)10-22-19)29-15-5-3-2-4-6-15/h2-10,13,24H,11-12H2,1H3,(H,23,25)(H,26,27)/t13-/m1/s1
InChIKeyVWIJSBRALJMGGB-CYBMUJFWSA-N
MW396.40 g/mol
LogP2.70
Rot. Bonds8

About (2R)-2-[[4-(hydroxymethoxymethyl)-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid

(2R)-2-[[4-(hydroxymethoxymethyl)-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid (PubChem CID 68838851) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is (2R)-2-[[4-(hydroxymethoxymethyl)-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(hydroxymethoxymethyl)-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid
PubChem CID68838851
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name(2R)-2-[[4-(hydroxymethoxymethyl)-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)c1ncc2cc(Oc3ccccc3)ccc2c1COCO)C(=O)O
InChIInChI=1S/C21H20N2O6/c1-13(21(26)27)23-20(25)19-18(11-28-12-24)17-8-7-16(9-14(17)10-22-19)29-15-5-3-2-4-6-15/h2-10,13,24H,11-12H2,1H3,(H,23,25)(H,26,27)/t13-/m1/s1
InChIKeyVWIJSBRALJMGGB-CYBMUJFWSA-N
XLogP2.70
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2R)-2-[[4-(hydroxymethoxymethyl)-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[4-[(S)-hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid
CID 69444395
2-[[4-hydroxy-7-(2-methoxyphenoxy)isoquinoline-3-carbonyl]amino]propanoic acid
CID 69329298
2-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]propanoic acid
CID 67110085
2-[(4-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
CID 70806926
2-[[4-[hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]acetic acid
CID 68916509
bromo 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate
CID 155163629
2-[[2-(3-phenoxyphenyl)acetyl]amino]propanoic acid
CID 162228691
2-amino-3-[7-(4-fluorophenoxy)-4-hydroxyisoquinolin-3-yl]-3-oxopropanoic acid
CID 66860563
4-hydroxy-7-phenylsulfanyl-N-propan-2-ylisoquinoline-3-carboxamide
CID 69068155
(3R)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]pentanoic acid
CID 71737377
(4-hydroxy-7-phenoxyisoquinolin-3-yl)-morpholin-4-ylmethanone
CID 156896926
2-[(1-cyano-4-hydroxy-8-phenoxyisoquinoline-3-carbonyl)amino]propanoic acid
CID 67110270

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(hydroxymethoxymethyl)-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[4-(hydroxymethoxymethyl)-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid (CID 68838851) is (2R)-2-[[4-(hydroxymethoxymethyl)-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[4-(hydroxymethoxymethyl)-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[4-(hydroxymethoxymethyl)-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid is C[C@@H](NC(=O)c1ncc2cc(Oc3ccccc3)ccc2c1COCO)C(=O)O.
What is the InChIKey of (2R)-2-[[4-(hydroxymethoxymethyl)-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid?
The InChIKey is VWIJSBRALJMGGB-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-13(21(26)27)23-20(25)19-18(11-28-12-24)17-8-7-16(9-14(17)10-22-19)29-15-5-3-2-4-6-15/h2-10,13,24H,11-12H2,1H3,(H,23,25)(H,26,27)/t13-/m1/s1.
What are the key properties of (2R)-2-[[4-(hydroxymethoxymethyl)-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid?
(2R)-2-[[4-(hydroxymethoxymethyl)-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid has a molecular weight of 396.40 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(hydroxymethoxymethyl)-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 68838851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).