2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-methylbutanoic acid

C14H17NO4 — CID 63733070

IUPAC2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1ccc2c(c1)COC2)C(=O)O
InChIInChI=1S/C14H17NO4/c1-8(2)12(14(17)18)15-13(16)9-3-4-10-6-19-7-11(10)5-9/h3-5,8,12H,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyRYMRNHMNJXKDEN-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.56
Rot. Bonds4

About 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-methylbutanoic acid

2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-methylbutanoic acid (PubChem CID 63733070) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-methylbutanoic acid
PubChem CID63733070
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1ccc2c(c1)COC2)C(=O)O
InChIInChI=1S/C14H17NO4/c1-8(2)12(14(17)18)15-13(16)9-3-4-10-6-19-7-11(10)5-9/h3-5,8,12H,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyRYMRNHMNJXKDEN-UHFFFAOYSA-N
XLogP1.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-hydroxypropanoic acid
CID 80750468
3-methyl-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)butanoic acid
CID 110489057
3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylpropanoic acid
CID 63733095
(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 42255568
N-(1-cyanopropan-2-yl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 55220483
N-(1-aminobutan-2-yl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 63755903
N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 95050918
(2S)-2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoic acid
CID 42255657
(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-methylbutanoic acid
CID 42255555
(2R)-3-methyl-2-(1,2,3,4-tetrahydroquinoline-6-carbonylamino)butanoic acid
CID 79009724
N-[2-(propan-2-ylamino)ethyl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 63743519
N-[4-(1-aminoethyl)phenyl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 63733677

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-methylbutanoic acid?
The IUPAC name of 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-methylbutanoic acid (CID 63733070) is 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-methylbutanoic acid?
The canonical SMILES for 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-methylbutanoic acid is CC(C)C(NC(=O)c1ccc2c(c1)COC2)C(=O)O.
What is the InChIKey of 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-methylbutanoic acid?
The InChIKey is RYMRNHMNJXKDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-8(2)12(14(17)18)15-13(16)9-3-4-10-6-19-7-11(10)5-9/h3-5,8,12H,6-7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-methylbutanoic acid?
2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-methylbutanoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-methylbutanoic acid is sourced from PubChem (CID 63733070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).