2-[[4-[(S)-hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid

C21H20N2O6 — CID 69444395

IUPAC2-[[4-[(S)-hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid
SMILESCO[C@H](O)c1c(C(=O)NC(C)C(=O)O)ncc2cc(Oc3ccccc3)ccc12
InChIInChI=1S/C21H20N2O6/c1-12(20(25)26)23-19(24)18-17(21(27)28-2)16-9-8-15(10-13(16)11-22-18)29-14-6-4-3-5-7-14/h3-12,21,27H,1-2H3,(H,23,24)(H,25,26)/t12?,21-/m0/s1
InChIKeySBHCDLSXWOOBMG-FHQWGVRCSA-N
MW396.40 g/mol
LogP2.87
Rot. Bonds7

About 2-[[4-[(S)-hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid

2-[[4-[(S)-hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid (PubChem CID 69444395) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is 2-[[4-[(S)-hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[4-[(S)-hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid
PubChem CID69444395
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name2-[[4-[(S)-hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid
SMILESCO[C@H](O)c1c(C(=O)NC(C)C(=O)O)ncc2cc(Oc3ccccc3)ccc12
InChIInChI=1S/C21H20N2O6/c1-12(20(25)26)23-19(24)18-17(21(27)28-2)16-9-8-15(10-13(16)11-22-18)29-14-6-4-3-5-7-14/h3-12,21,27H,1-2H3,(H,23,24)(H,25,26)/t12?,21-/m0/s1
InChIKeySBHCDLSXWOOBMG-FHQWGVRCSA-N
XLogP2.87
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.87
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 2-[[4-[(S)-hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[4-[hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]acetic acid
CID 68916509
(2R)-2-[[4-(hydroxymethoxymethyl)-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid
CID 68838851
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
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
(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
2-[[4-hydroxy-7-(4-methoxy-3,5-dimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 68784307

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(S)-hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[[4-[(S)-hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid (CID 69444395) is 2-[[4-[(S)-hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[[4-[(S)-hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[[4-[(S)-hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid is CO[C@H](O)c1c(C(=O)NC(C)C(=O)O)ncc2cc(Oc3ccccc3)ccc12.
What is the InChIKey of 2-[[4-[(S)-hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid?
The InChIKey is SBHCDLSXWOOBMG-FHQWGVRCSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-12(20(25)26)23-19(24)18-17(21(27)28-2)16-9-8-15(10-13(16)11-22-18)29-14-6-4-3-5-7-14/h3-12,21,27H,1-2H3,(H,23,24)(H,25,26)/t12?,21-/m0/s1.
What are the key properties of 2-[[4-[(S)-hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid?
2-[[4-[(S)-hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid has a molecular weight of 396.40 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(S)-hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 69444395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).