3-[[(3-methyl-1-benzofuran-2-carbonyl)amino]methyl]pentanoic acid

C16H19NO4 — CID 81064139

IUPAC3-[[(3-methyl-1-benzofuran-2-carbonyl)amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)c1oc2ccccc2c1C)CC(=O)O
InChIInChI=1S/C16H19NO4/c1-3-11(8-14(18)19)9-17-16(20)15-10(2)12-6-4-5-7-13(12)21-15/h4-7,11H,3,8-9H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyVIXDWSJFAWRCKJ-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.97
Rot. Bonds6

About 3-[[(3-methyl-1-benzofuran-2-carbonyl)amino]methyl]pentanoic acid

3-[[(3-methyl-1-benzofuran-2-carbonyl)amino]methyl]pentanoic acid (PubChem CID 81064139) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[[(3-methyl-1-benzofuran-2-carbonyl)amino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[(3-methyl-1-benzofuran-2-carbonyl)amino]methyl]pentanoic acid
PubChem CID81064139
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-[[(3-methyl-1-benzofuran-2-carbonyl)amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)c1oc2ccccc2c1C)CC(=O)O
InChIInChI=1S/C16H19NO4/c1-3-11(8-14(18)19)9-17-16(20)15-10(2)12-6-4-5-7-13(12)21-15/h4-7,11H,3,8-9H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyVIXDWSJFAWRCKJ-UHFFFAOYSA-N
XLogP2.97
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-N-(3-methyl-2-propan-2-ylbutyl)-1-benzofuran-2-carboxamide
CID 102914294
3-methyl-N-[(1S)-1-phenylpropyl]-1-benzofuran-2-carboxamide
CID 40636003
N-[2-(diethylamino)-2-phenylethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 18167066
2-methoxy-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 106108095
4-[(3-methyl-1-benzofuran-2-carbonyl)amino]butanoic acid
CID 43239246
methyl 2-hydroxy-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoate
CID 103958225
3-methyl-N-(3-methylbutyl)-1-benzofuran-2-carboxamide
CID 51172700
(2R)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 54990569
3-[[(2-methylbenzoyl)amino]methyl]pentanoic acid
CID 81065631
3-hydroxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 43357642
5-[(3-methyl-1-benzofuran-2-carbonyl)amino]hexanoic acid
CID 82845342
3-methyl-N-(1-phenylethyl)-1-benzofuran-2-carboxamide
CID 4570219

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-methyl-1-benzofuran-2-carbonyl)amino]methyl]pentanoic acid?
The IUPAC name of 3-[[(3-methyl-1-benzofuran-2-carbonyl)amino]methyl]pentanoic acid (CID 81064139) is 3-[[(3-methyl-1-benzofuran-2-carbonyl)amino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[(3-methyl-1-benzofuran-2-carbonyl)amino]methyl]pentanoic acid?
The canonical SMILES for 3-[[(3-methyl-1-benzofuran-2-carbonyl)amino]methyl]pentanoic acid is CCC(CNC(=O)c1oc2ccccc2c1C)CC(=O)O.
What is the InChIKey of 3-[[(3-methyl-1-benzofuran-2-carbonyl)amino]methyl]pentanoic acid?
The InChIKey is VIXDWSJFAWRCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-3-11(8-14(18)19)9-17-16(20)15-10(2)12-6-4-5-7-13(12)21-15/h4-7,11H,3,8-9H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 3-[[(3-methyl-1-benzofuran-2-carbonyl)amino]methyl]pentanoic acid?
3-[[(3-methyl-1-benzofuran-2-carbonyl)amino]methyl]pentanoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-methyl-1-benzofuran-2-carbonyl)amino]methyl]pentanoic acid is sourced from PubChem (CID 81064139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).