4-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid

C16H18ClNO4 — CID 119204062

IUPAC4-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid
SMILESCc1c(C(=O)NC(C)(C)CCC(=O)O)oc2ccc(Cl)cc12
InChIInChI=1S/C16H18ClNO4/c1-9-11-8-10(17)4-5-12(11)22-14(9)15(21)18-16(2,3)7-6-13(19)20/h4-5,8H,6-7H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyFBVJYJFGOPWRJD-UHFFFAOYSA-N
MW323.78 g/mol
LogP3.77
Rot. Bonds5

About 4-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid

4-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 119204062) has the molecular formula C16H18ClNO4 and a molecular weight of 323.78 g/mol. Its IUPAC name is 4-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid
PubChem CID119204062
Molecular FormulaC16H18ClNO4
Molecular Weight323.78 g/mol
Exact Mass323.09
IUPAC Name4-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid
SMILESCc1c(C(=O)NC(C)(C)CCC(=O)O)oc2ccc(Cl)cc12
InChIInChI=1S/C16H18ClNO4/c1-9-11-8-10(17)4-5-12(11)22-14(9)15(21)18-16(2,3)7-6-13(19)20/h4-5,8H,6-7H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyFBVJYJFGOPWRJD-UHFFFAOYSA-N
XLogP3.77
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-amino-2-methylpropan-2-yl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide;hydrochloride
CID 119523001
5-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-3-methyl-1-benzofuran-2-carboxamide
CID 115884342
5-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 62521908
3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 81367767
1-tert-butyl-3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]thiourea
CID 9088908
4-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoic acid
CID 62044139
N-(2-benzamidoethyl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide
CID 134046532
N-(4-amino-4-oxobutyl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide
CID 47189063
2-[2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119241919
4-[(4-chloro-2-hydroxybenzoyl)amino]-4-methylpentanoic acid
CID 62041969
5-chloro-N-(2-methoxyethoxy)-3-methyl-1-benzofuran-2-carboxamide
CID 79676953
5-chloro-N-[(2R)-2-(ethylamino)propyl]-3-methyl-1-benzofuran-2-carboxamide
CID 120652977

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of 4-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid (CID 119204062) is 4-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid is Cc1c(C(=O)NC(C)(C)CCC(=O)O)oc2ccc(Cl)cc12.
What is the InChIKey of 4-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is FBVJYJFGOPWRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO4/c1-9-11-8-10(17)4-5-12(11)22-14(9)15(21)18-16(2,3)7-6-13(19)20/h4-5,8H,6-7H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 4-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid?
4-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 323.78 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 119204062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).