(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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Related Compounds

(2R)-2-amino-N-(2,3-dihydro-1-benzofuran-3-yl)-3-methylbutanamide
CID 79012503
2-(3,4-dihydro-2H-chromen-4-ylcarbamoylamino)propanoic acid
CID 55063461
2-[(2,3-dihydro-1-benzofuran-3-ylcarbamoylamino)methyl]pentanoic acid
CID 65226384
2,3-dihydro-1-benzofuran-3-ylurea
CID 62065035
(2S)-2-amino-N-(2,3-dihydro-1-benzofuran-3-yl)-3,3-dimethylbutanamide;hydrochloride
CID 119759945
(2S)-3-methyl-2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]butanoic acid
CID 61136652
1-(2,3-dihydro-1-benzofuran-3-yl)-3-(2-methylsulfanylcyclopentyl)urea
CID 71990385
3-(2,3-dihydro-1-benzofuran-3-yl)-1-ethyl-1-methylurea
CID 115604588
2-(3,4-dihydro-2H-chromen-4-ylcarbamoylamino)pentanoic acid
CID 62366276
2-(2,3-dihydro-1-benzofuran-3-ylamino)-N-phenylpropanamide
CID 62064676
2-acetamido-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanamide
CID 18115199
1-[(3R,4R)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-3-[(1S)-1-(4-phenylphenyl)ethyl]urea
CID 166350491

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).