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

C15H19NO5 — CID 119205621

IUPAC2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1oc2c(c1C)C(=O)CCC2
InChIInChI=1S/C15H19NO5/c1-3-7-16(8-12(18)19)15(20)14-9(2)13-10(17)5-4-6-11(13)21-14/h3-8H2,1-2H3,(H,18,19)
InChIKeyNGKDGSQFWXNZMO-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.04
Rot. Bonds5

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

2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)-propylamino]acetic acid (PubChem CID 119205621) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)-propylamino]acetic acid
PubChem CID119205621
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1oc2c(c1C)C(=O)CCC2
InChIInChI=1S/C15H19NO5/c1-3-7-16(8-12(18)19)15(20)14-9(2)13-10(17)5-4-6-11(13)21-14/h3-8H2,1-2H3,(H,18,19)
InChIKeyNGKDGSQFWXNZMO-UHFFFAOYSA-N
XLogP2.04
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[ethyl-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]acetic acid
CID 119206567
2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)-(2-methylpropyl)amino]acetic acid
CID 119193438
2-[butan-2-yl-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]acetic acid
CID 119955151
N-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-N-pentyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 55756438
2-[(3,5-dimethylfuran-2-carbonyl)-propylamino]acetic acid
CID 119205196
5-[[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]methyl]furan-2-carboxylic acid
CID 119246315
(2S)-4-methyl-2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]pentanoic acid
CID 119360908
N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N,3-dimethyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 71881925
2-[ethyl-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]acetic acid
CID 119206034
3-[4-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]phenyl]propanoic acid
CID 71915468
2-[2-methoxyethyl-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]acetic acid
CID 119189193
2-[4-[2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]ethyl]phenoxy]acetic acid
CID 119255997

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)-propylamino]acetic acid?
The IUPAC name of 2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)-propylamino]acetic acid (CID 119205621) is 2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)-propylamino]acetic acid.
What is the SMILES notation for 2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)-propylamino]acetic acid?
The canonical SMILES for 2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)c1oc2c(c1C)C(=O)CCC2.
What is the InChIKey of 2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)-propylamino]acetic acid?
The InChIKey is NGKDGSQFWXNZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-3-7-16(8-12(18)19)15(20)14-9(2)13-10(17)5-4-6-11(13)21-14/h3-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)-propylamino]acetic acid?
2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)-propylamino]acetic acid has a molecular weight of 293.32 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)-propylamino]acetic acid is sourced from PubChem (CID 119205621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).