(2S)-3-(4-hydroxyphenyl)-2-[(2-methyl-1-oxoisoquinoline-3-carbonyl)amino]propanoic acid

C20H18N2O5 — CID 167977581

IUPAC(2S)-3-(4-hydroxyphenyl)-2-[(2-methyl-1-oxoisoquinoline-3-carbonyl)amino]propanoic acid
SMILESCn1c(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc2ccccc2c1=O
InChIInChI=1S/C20H18N2O5/c1-22-17(11-13-4-2-3-5-15(13)19(22)25)18(24)21-16(20(26)27)10-12-6-8-14(23)9-7-12/h2-9,11,16,23H,10H2,1H3,(H,21,24)(H,26,27)/t16-/m0/s1
InChIKeyHAGDQWMATOLLSS-INIZCTEOSA-N
MW366.37 g/mol
LogP1.67
Rot. Bonds5

About (2S)-3-(4-hydroxyphenyl)-2-[(2-methyl-1-oxoisoquinoline-3-carbonyl)amino]propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-[(2-methyl-1-oxoisoquinoline-3-carbonyl)amino]propanoic acid (PubChem CID 167977581) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-[(2-methyl-1-oxoisoquinoline-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-[(2-methyl-1-oxoisoquinoline-3-carbonyl)amino]propanoic acid
PubChem CID167977581
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-[(2-methyl-1-oxoisoquinoline-3-carbonyl)amino]propanoic acid
SMILESCn1c(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc2ccccc2c1=O
InChIInChI=1S/C20H18N2O5/c1-22-17(11-13-4-2-3-5-15(13)19(22)25)18(24)21-16(20(26)27)10-12-6-8-14(23)9-7-12/h2-9,11,16,23H,10H2,1H3,(H,21,24)(H,26,27)/t16-/m0/s1
InChIKeyHAGDQWMATOLLSS-INIZCTEOSA-N
XLogP1.67
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-3-(4-hydroxyphenyl)-2-[(2-methyl-1-oxoisoquinoline-3-carbonyl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoic acid
CID 4902610
2-methyl-1-oxo-N-propylisoquinoline-3-carboxamide
CID 171701439
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
3-(4-hydroxyphenyl)-2-[3-(4-oxoquinazolin-3-yl)propanoylamino]propanoic acid
CID 4835709
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxobenzo[g]quinazolin-3-yl)phenyl]propanoic acid
CID 59679406
(2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid
CID 28777757
2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 16770506
bis(2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoic acid);ethane-1,1-diamine
CID 70569560
3-(4-hydroxyphenyl)-2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid
CID 6217394
2-methyl-1-oxoisoquinoline-3-carboxamide
CID 171701094
(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
CID 104904497

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[(2-methyl-1-oxoisoquinoline-3-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[(2-methyl-1-oxoisoquinoline-3-carbonyl)amino]propanoic acid (CID 167977581) is (2S)-3-(4-hydroxyphenyl)-2-[(2-methyl-1-oxoisoquinoline-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-[(2-methyl-1-oxoisoquinoline-3-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-[(2-methyl-1-oxoisoquinoline-3-carbonyl)amino]propanoic acid is Cn1c(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc2ccccc2c1=O.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-[(2-methyl-1-oxoisoquinoline-3-carbonyl)amino]propanoic acid?
The InChIKey is HAGDQWMATOLLSS-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-22-17(11-13-4-2-3-5-15(13)19(22)25)18(24)21-16(20(26)27)10-12-6-8-14(23)9-7-12/h2-9,11,16,23H,10H2,1H3,(H,21,24)(H,26,27)/t16-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-[(2-methyl-1-oxoisoquinoline-3-carbonyl)amino]propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-[(2-methyl-1-oxoisoquinoline-3-carbonyl)amino]propanoic acid has a molecular weight of 366.37 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-[(2-methyl-1-oxoisoquinoline-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 167977581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).