(2S)-4-[(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl)amino]-2-hydroxybutanoic acid

C15H19NO5 — CID 107834347

IUPAC(2S)-4-[(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl)amino]-2-hydroxybutanoic acid
SMILESCC1Oc2c(C(=O)NCC[C@H](O)C(=O)O)cccc2C1C
InChIInChI=1S/C15H19NO5/c1-8-9(2)21-13-10(8)4-3-5-11(13)14(18)16-7-6-12(17)15(19)20/h3-5,8-9,12,17H,6-7H2,1-2H3,(H,16,18)(H,19,20)/t8?,9?,12-/m0/s1
InChIKeyFBZLFEACJIDBIG-KWPJZBAWSA-N
MW293.32 g/mol
LogP1.14
Rot. Bonds5

About (2S)-4-[(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl)amino]-2-hydroxybutanoic acid

(2S)-4-[(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl)amino]-2-hydroxybutanoic acid (PubChem CID 107834347) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is (2S)-4-[(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl)amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl)amino]-2-hydroxybutanoic acid
PubChem CID107834347
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name(2S)-4-[(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl)amino]-2-hydroxybutanoic acid
SMILESCC1Oc2c(C(=O)NCC[C@H](O)C(=O)O)cccc2C1C
InChIInChI=1S/C15H19NO5/c1-8-9(2)21-13-10(8)4-3-5-11(13)14(18)16-7-6-12(17)15(19)20/h3-5,8-9,12,17H,6-7H2,1-2H3,(H,16,18)(H,19,20)/t8?,9?,12-/m0/s1
InChIKeyFBZLFEACJIDBIG-KWPJZBAWSA-N
XLogP1.14
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-4-[(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl)amino]-2-hydroxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-hydroxypentyl)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 107300275
N-(3-hydroxy-4-methoxybutyl)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 103877084
N-(2-hydroxyethyl)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 43393629
2,3-dimethyl-N-(2-phenylpropyl)-2,3-dihydro-1-benzofuran-7-carboxamide
CID 18097983
2,3-dimethyl-N-propan-2-yl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 18097619
N-[2-(cyclohexen-1-yl)ethyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 45353889
N-[1-(hydroxymethyl)cyclopentyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 62517882
2,3-dimethyl-N-[(1-phenylcyclobutyl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 18227470
N-[2-(1H-benzimidazol-2-yl)ethyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 18143854
2,3-dimethyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 24535734
2-hydroxy-4-(naphthalene-1-carbonylamino)butanoic acid
CID 107832638
N-(3-hydroxybutyl)-N,2,3-trimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 115691489

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl)amino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl)amino]-2-hydroxybutanoic acid (CID 107834347) is (2S)-4-[(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl)amino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl)amino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl)amino]-2-hydroxybutanoic acid is CC1Oc2c(C(=O)NCC[C@H](O)C(=O)O)cccc2C1C.
What is the InChIKey of (2S)-4-[(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl)amino]-2-hydroxybutanoic acid?
The InChIKey is FBZLFEACJIDBIG-KWPJZBAWSA-N. The full InChI is InChI=1S/C15H19NO5/c1-8-9(2)21-13-10(8)4-3-5-11(13)14(18)16-7-6-12(17)15(19)20/h3-5,8-9,12,17H,6-7H2,1-2H3,(H,16,18)(H,19,20)/t8?,9?,12-/m0/s1.
What are the key properties of (2S)-4-[(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl)amino]-2-hydroxybutanoic acid?
(2S)-4-[(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl)amino]-2-hydroxybutanoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl)amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107834347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).