(2R)-2-(2,3-dihydro-1-benzofuran-3-ylcarbamoylamino)-3-methylbutanoic acid

C14H18N2O4 — CID 79010010

IUPAC(2R)-2-(2,3-dihydro-1-benzofuran-3-ylcarbamoylamino)-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)NC1COc2ccccc21)C(=O)O
InChIInChI=1S/C14H18N2O4/c1-8(2)12(13(17)18)16-14(19)15-10-7-20-11-6-4-3-5-9(10)11/h3-6,8,10,12H,7H2,1-2H3,(H,17,18)(H2,15,16,19)/t10?,12-/m1/s1
InChIKeyRPHJEHFAFBWYOV-TVKKRMFBSA-N
MW278.31 g/mol
LogP1.53
Rot. Bonds4

About (2R)-2-(2,3-dihydro-1-benzofuran-3-ylcarbamoylamino)-3-methylbutanoic acid

(2R)-2-(2,3-dihydro-1-benzofuran-3-ylcarbamoylamino)-3-methylbutanoic acid (PubChem CID 79010010) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (2R)-2-(2,3-dihydro-1-benzofuran-3-ylcarbamoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(2,3-dihydro-1-benzofuran-3-ylcarbamoylamino)-3-methylbutanoic acid
PubChem CID79010010
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(2R)-2-(2,3-dihydro-1-benzofuran-3-ylcarbamoylamino)-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)NC1COc2ccccc21)C(=O)O
InChIInChI=1S/C14H18N2O4/c1-8(2)12(13(17)18)16-14(19)15-10-7-20-11-6-4-3-5-9(10)11/h3-6,8,10,12H,7H2,1-2H3,(H,17,18)(H2,15,16,19)/t10?,12-/m1/s1
InChIKeyRPHJEHFAFBWYOV-TVKKRMFBSA-N
XLogP1.53
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,3-dihydro-1-benzofuran-3-ylcarbamoylamino)-3-methylbutanoic acid?
The IUPAC name of (2R)-2-(2,3-dihydro-1-benzofuran-3-ylcarbamoylamino)-3-methylbutanoic acid (CID 79010010) is (2R)-2-(2,3-dihydro-1-benzofuran-3-ylcarbamoylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-(2,3-dihydro-1-benzofuran-3-ylcarbamoylamino)-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-(2,3-dihydro-1-benzofuran-3-ylcarbamoylamino)-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)NC1COc2ccccc21)C(=O)O.
What is the InChIKey of (2R)-2-(2,3-dihydro-1-benzofuran-3-ylcarbamoylamino)-3-methylbutanoic acid?
The InChIKey is RPHJEHFAFBWYOV-TVKKRMFBSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-8(2)12(13(17)18)16-14(19)15-10-7-20-11-6-4-3-5-9(10)11/h3-6,8,10,12H,7H2,1-2H3,(H,17,18)(H2,15,16,19)/t10?,12-/m1/s1.
What are the key properties of (2R)-2-(2,3-dihydro-1-benzofuran-3-ylcarbamoylamino)-3-methylbutanoic acid?
(2R)-2-(2,3-dihydro-1-benzofuran-3-ylcarbamoylamino)-3-methylbutanoic acid has a molecular weight of 278.31 g/mol, XLogP of 1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,3-dihydro-1-benzofuran-3-ylcarbamoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 79010010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).