2-methyl-3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]propanoic acid

C14H17NO5 — CID 119237686

IUPAC2-methyl-3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]propanoic acid
SMILESCc1c(C(=O)NCC(C)C(=O)O)oc2c1C(=O)CCC2
InChIInChI=1S/C14H17NO5/c1-7(14(18)19)6-15-13(17)12-8(2)11-9(16)4-3-5-10(11)20-12/h7H,3-6H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyPTVOWWMRGVXARR-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.56
Rot. Bonds4

About 2-methyl-3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]propanoic acid

2-methyl-3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]propanoic acid (PubChem CID 119237686) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-methyl-3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]propanoic acid
PubChem CID119237686
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name2-methyl-3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]propanoic acid
SMILESCc1c(C(=O)NCC(C)C(=O)O)oc2c1C(=O)CCC2
InChIInChI=1S/C14H17NO5/c1-7(14(18)19)6-15-13(17)12-8(2)11-9(16)4-3-5-10(11)20-12/h7H,3-6H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyPTVOWWMRGVXARR-UHFFFAOYSA-N
XLogP1.56
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-methyl-3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]propanoic acid with MolForge

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Related Compounds

(2S)-4-methyl-2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]pentanoic acid
CID 119360908
N-(2-acetamidoethyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 47232987
5-[[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]methyl]furan-2-carboxylic acid
CID 119246315
2-[butan-2-yl-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]acetic acid
CID 119955151
2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)-(2-methylpropyl)amino]acetic acid
CID 119193438
3-methyl-4-oxo-N-(piperidin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide;hydrochloride
CID 119462036
4-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119230371
2-[4-[2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]ethyl]phenoxy]acetic acid
CID 119255997
N-[1-(2,4-difluorophenyl)ethyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 42959926
2-[ethyl-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]acetic acid
CID 119206567
3-ethoxy-2,2-dimethyl-1-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 120699709
3-[4-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]phenyl]propanoic acid
CID 71915468

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]propanoic acid (CID 119237686) is 2-methyl-3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]propanoic acid is Cc1c(C(=O)NCC(C)C(=O)O)oc2c1C(=O)CCC2.
What is the InChIKey of 2-methyl-3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]propanoic acid?
The InChIKey is PTVOWWMRGVXARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-7(14(18)19)6-15-13(17)12-8(2)11-9(16)4-3-5-10(11)20-12/h7H,3-6H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-methyl-3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]propanoic acid?
2-methyl-3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]propanoic acid has a molecular weight of 279.29 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119237686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).