3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanoic acid

C18H17NO4 — CID 22645460

IUPAC3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanoic acid
SMILESCc1cccc(CC(Nc2ccc3c(c2)C(=O)OC3)C(=O)O)c1
InChIInChI=1S/C18H17NO4/c1-11-3-2-4-12(7-11)8-16(17(20)21)19-14-6-5-13-10-23-18(22)15(13)9-14/h2-7,9,16,19H,8,10H2,1H3,(H,20,21)
InChIKeyRMPKPOQFQOKWNX-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.77
Rot. Bonds5

About 3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanoic acid

3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanoic acid (PubChem CID 22645460) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanoic acid
PubChem CID22645460
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanoic acid
SMILESCc1cccc(CC(Nc2ccc3c(c2)C(=O)OC3)C(=O)O)c1
InChIInChI=1S/C18H17NO4/c1-11-3-2-4-12(7-11)8-16(17(20)21)19-14-6-5-13-10-23-18(22)15(13)9-14/h2-7,9,16,19H,8,10H2,1H3,(H,20,21)
InChIKeyRMPKPOQFQOKWNX-UHFFFAOYSA-N
XLogP2.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyanomethyl)-3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanamide
CID 142096586
3-[4-cyano-4-[[3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanoyl]amino]butyl]benzoic acid
CID 23533854
2-[(3-methylphenyl)methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
CID 172759129
fermium;3-(3-methylphenyl)-2-(oxomethylamino)propanoic acid
CID 166481750
(2R)-3-(3-methylphenyl)-2-(naphthalene-2-carbonylamino)propanoic acid
CID 46884012
(2S)-2-(3-methylanilino)pentanoic acid
CID 40788448
4,4-dimethyl-2-(3-methylanilino)pentanoic acid
CID 62951160
2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(3-methylphenyl)propanoic acid
CID 135364460
3-(3-methylphenyl)-2-(2-phosphonoethylamino)propanoic acid
CID 67255747
2-(3-bromoanilino)-3-phenylpropanoic acid
CID 54890868
(2S)-3-(3-methylphenyl)-2-sulfanylpropanoic acid
CID 959252
3,5-dimethyl-N-(3-oxo-1H-2-benzofuran-5-yl)-1,2-oxazole-4-carboxamide
CID 2810949

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanoic acid?
The IUPAC name of 3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanoic acid (CID 22645460) is 3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanoic acid.
What is the SMILES notation for 3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanoic acid?
The canonical SMILES for 3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanoic acid is Cc1cccc(CC(Nc2ccc3c(c2)C(=O)OC3)C(=O)O)c1.
What is the InChIKey of 3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanoic acid?
The InChIKey is RMPKPOQFQOKWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-11-3-2-4-12(7-11)8-16(17(20)21)19-14-6-5-13-10-23-18(22)15(13)9-14/h2-7,9,16,19H,8,10H2,1H3,(H,20,21).
What are the key properties of 3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanoic acid?
3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanoic acid has a molecular weight of 311.34 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanoic acid is sourced from PubChem (CID 22645460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).