4-(1-benzofuran-3-carbonylamino)-2-methylbutanoic acid

C14H15NO4 — CID 80538669

IUPAC4-(1-benzofuran-3-carbonylamino)-2-methylbutanoic acid
SMILESCC(CCNC(=O)c1coc2ccccc12)C(=O)O
InChIInChI=1S/C14H15NO4/c1-9(14(17)18)6-7-15-13(16)11-8-19-12-5-3-2-4-10(11)12/h2-5,8-9H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyDUBPZZWWRLEHIG-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.27
Rot. Bonds5

About 4-(1-benzofuran-3-carbonylamino)-2-methylbutanoic acid

4-(1-benzofuran-3-carbonylamino)-2-methylbutanoic acid (PubChem CID 80538669) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-(1-benzofuran-3-carbonylamino)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(1-benzofuran-3-carbonylamino)-2-methylbutanoic acid
PubChem CID80538669
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name4-(1-benzofuran-3-carbonylamino)-2-methylbutanoic acid
SMILESCC(CCNC(=O)c1coc2ccccc12)C(=O)O
InChIInChI=1S/C14H15NO4/c1-9(14(17)18)6-7-15-13(16)11-8-19-12-5-3-2-4-10(11)12/h2-5,8-9H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyDUBPZZWWRLEHIG-UHFFFAOYSA-N
XLogP2.27
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromopentyl)-1-benzofuran-3-carboxamide
CID 106131215
N-(5-bromo-4-methylpentyl)-1-benzofuran-3-carboxamide
CID 106157815
5-(1-benzofuran-3-carbonylamino)-4-methylpentanoic acid
CID 82683747
3-(1-benzofuran-3-carbonylamino)-2-hydroxypropanoic acid
CID 66165805
(4R)-4-(1-benzofuran-3-carbonylamino)pentanoic acid
CID 95359138
N-[(2S)-2-methyl-3-(methylamino)propyl]-1-benzofuran-3-carboxamide
CID 99646947
4-[(2-iodobenzoyl)amino]-2-methylbutanoic acid
CID 80538349
N-(2-chloropentyl)-1-benzofuran-3-carboxamide
CID 113496475
N-phenacyl-1-benzofuran-3-carboxamide
CID 64991447
N-[(2R)-1-hydroxypropan-2-yl]-1-benzofuran-3-carboxamide
CID 79031060
N-hex-5-ynyl-1-benzofuran-3-carboxamide
CID 103757829
4-(1-benzofuran-3-ylmethylamino)-2-methyl-4-oxobutanoic acid
CID 115165103

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-3-carbonylamino)-2-methylbutanoic acid?
The IUPAC name of 4-(1-benzofuran-3-carbonylamino)-2-methylbutanoic acid (CID 80538669) is 4-(1-benzofuran-3-carbonylamino)-2-methylbutanoic acid.
What is the SMILES notation for 4-(1-benzofuran-3-carbonylamino)-2-methylbutanoic acid?
The canonical SMILES for 4-(1-benzofuran-3-carbonylamino)-2-methylbutanoic acid is CC(CCNC(=O)c1coc2ccccc12)C(=O)O.
What is the InChIKey of 4-(1-benzofuran-3-carbonylamino)-2-methylbutanoic acid?
The InChIKey is DUBPZZWWRLEHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-9(14(17)18)6-7-15-13(16)11-8-19-12-5-3-2-4-10(11)12/h2-5,8-9H,6-7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-(1-benzofuran-3-carbonylamino)-2-methylbutanoic acid?
4-(1-benzofuran-3-carbonylamino)-2-methylbutanoic acid has a molecular weight of 261.28 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-3-carbonylamino)-2-methylbutanoic acid is sourced from PubChem (CID 80538669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).