2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpentanoic acid

C15H18ClNO4 — CID 43618999

IUPAC2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)C1Cc2cc(Cl)ccc2O1)C(=O)O
InChIInChI=1S/C15H18ClNO4/c1-3-6-15(2,14(19)20)17-13(18)12-8-9-7-10(16)4-5-11(9)21-12/h4-5,7,12H,3,6,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyMAZATSIMDWDIBE-UHFFFAOYSA-N
MW311.76 g/mol
LogP2.40
Rot. Bonds5

About 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpentanoic acid

2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpentanoic acid (PubChem CID 43618999) has the molecular formula C15H18ClNO4 and a molecular weight of 311.76 g/mol. Its IUPAC name is 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpentanoic acid
PubChem CID43618999
Molecular FormulaC15H18ClNO4
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Name2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)C1Cc2cc(Cl)ccc2O1)C(=O)O
InChIInChI=1S/C15H18ClNO4/c1-3-6-15(2,14(19)20)17-13(18)12-8-9-7-10(16)4-5-11(9)21-12/h4-5,7,12H,3,6,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyMAZATSIMDWDIBE-UHFFFAOYSA-N
XLogP2.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpentanoic 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

2-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpentanoic acid
CID 119192055
5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 43500568
5-chloro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 103933520
3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpropanoic acid
CID 62676584
methyl (2S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpentanoate
CID 93045753
N-(2-amino-2-ethylbutyl)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride
CID 119643716
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethanone
CID 67297085
(2S)-2-[[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylbutanoic acid
CID 129365541
N-(1-aminohexan-2-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 119668584
5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42920084
5-chloro-N-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 43013499
5-chloro-N-[2-(methylamino)propyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride
CID 120831314

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpentanoic acid?
The IUPAC name of 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpentanoic acid (CID 43618999) is 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpentanoic acid?
The canonical SMILES for 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpentanoic acid is CCCC(C)(NC(=O)C1Cc2cc(Cl)ccc2O1)C(=O)O.
What is the InChIKey of 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpentanoic acid?
The InChIKey is MAZATSIMDWDIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4/c1-3-6-15(2,14(19)20)17-13(18)12-8-9-7-10(16)4-5-11(9)21-12/h4-5,7,12H,3,6,8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpentanoic acid?
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpentanoic acid has a molecular weight of 311.76 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpentanoic acid is sourced from PubChem (CID 43618999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).