3-[[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]propanoic acid

C13H15NO4 — CID 125154327

IUPAC3-[[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]propanoic acid
SMILESC[C@H]1c2ccccc2O[C@H]1C(=O)NCCC(=O)O
InChIInChI=1S/C13H15NO4/c1-8-9-4-2-3-5-10(9)18-12(8)13(17)14-7-6-11(15)16/h2-5,8,12H,6-7H2,1H3,(H,14,17)(H,15,16)/t8-,12+/m0/s1
InChIKeyZGOJEALZNGTMEG-QPUJVOFHSA-N
MW249.27 g/mol
LogP1.14
Rot. Bonds4

About 3-[[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]propanoic acid

3-[[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]propanoic acid (PubChem CID 125154327) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-[[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]propanoic acid
PubChem CID125154327
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name3-[[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]propanoic acid
SMILESC[C@H]1c2ccccc2O[C@H]1C(=O)NCCC(=O)O
InChIInChI=1S/C13H15NO4/c1-8-9-4-2-3-5-10(9)18-12(8)13(17)14-7-6-11(15)16/h2-5,8,12H,6-7H2,1H3,(H,14,17)(H,15,16)/t8-,12+/m0/s1
InChIKeyZGOJEALZNGTMEG-QPUJVOFHSA-N
XLogP1.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-hydroxy-3-phenylpropyl)-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 111471606
3-methyl-N-(5-phenyl-1,2-oxazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 119032993
2-[2-(dimethylamino)ethyl-[(2R,3R)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]acetic acid
CID 124696109
N-(2-acetamidoethyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43045136
2-[2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]ethoxy]acetic acid
CID 79468465
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 110004495
3-methyl-N-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 119050710
(2S,3R)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 99773637
(2S,3R)-N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 124697308
(2R,3S)-2-methyl-N-(4-methylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 93241067
(2S,3R)-3-methyl-N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 124861312
(2S,3R)-2-methyl-N-(3-phenylmethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51928027

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]propanoic acid (CID 125154327) is 3-[[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]propanoic acid is C[C@H]1c2ccccc2O[C@H]1C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]propanoic acid?
The InChIKey is ZGOJEALZNGTMEG-QPUJVOFHSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8-9-4-2-3-5-10(9)18-12(8)13(17)14-7-6-11(15)16/h2-5,8,12H,6-7H2,1H3,(H,14,17)(H,15,16)/t8-,12+/m0/s1.
What are the key properties of 3-[[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]propanoic acid?
3-[[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]propanoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 125154327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).