3-hydroxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid

C13H13NO5 — CID 43357642

IUPAC3-hydroxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
SMILESCc1c(C(=O)NC(CO)C(=O)O)oc2ccccc12
InChIInChI=1S/C13H13NO5/c1-7-8-4-2-3-5-10(8)19-11(7)12(16)14-9(6-15)13(17)18/h2-5,9,15H,6H2,1H3,(H,14,16)(H,17,18)
InChIKeySJMCENCGOZZCOG-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.92
Rot. Bonds4

About 3-hydroxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid

3-hydroxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid (PubChem CID 43357642) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is 3-hydroxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
PubChem CID43357642
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name3-hydroxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
SMILESCc1c(C(=O)NC(CO)C(=O)O)oc2ccccc12
InChIInChI=1S/C13H13NO5/c1-7-8-4-2-3-5-10(8)19-11(7)12(16)14-9(6-15)13(17)18/h2-5,9,15H,6H2,1H3,(H,14,16)(H,17,18)
InChIKeySJMCENCGOZZCOG-UHFFFAOYSA-N
XLogP0.92
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-hydroxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]butanoic acid
CID 107822987
4-methoxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]butanoic acid
CID 62480713
(2R)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 54990569
3-hydroxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]butanoic acid
CID 43238782
3-methyl-N-(1-phenylethyl)-1-benzofuran-2-carboxamide
CID 4570219
3-methyl-N-[(1S)-1-phenylpropyl]-1-benzofuran-2-carboxamide
CID 40636003
5-[(3-methyl-1-benzofuran-2-carbonyl)amino]hexanoic acid
CID 82845342
2-methoxy-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 106108095
N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide
CID 171108175
3-[[(3-methyl-1-benzofuran-2-carbonyl)amino]methyl]pentanoic acid
CID 81064139
(2S)-2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-4-hydroxybutanoic acid
CID 107822156
3-methyl-1-benzofuran-2-carboxylic acid
CID 600591

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid (CID 43357642) is 3-hydroxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid is Cc1c(C(=O)NC(CO)C(=O)O)oc2ccccc12.
What is the InChIKey of 3-hydroxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid?
The InChIKey is SJMCENCGOZZCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c1-7-8-4-2-3-5-10(8)19-11(7)12(16)14-9(6-15)13(17)18/h2-5,9,15H,6H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 3-hydroxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid?
3-hydroxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid has a molecular weight of 263.25 g/mol, XLogP of 0.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 43357642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).