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

C13H13NO4 — CID 54990569

IUPAC(2R)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
SMILESCc1c(C(=O)N[C@H](C)C(=O)O)oc2ccccc12
InChIInChI=1S/C13H13NO4/c1-7-9-5-3-4-6-10(9)18-11(7)12(15)14-8(2)13(16)17/h3-6,8H,1-2H3,(H,14,15)(H,16,17)/t8-/m1/s1
InChIKeyWHRPDGVLIWQSPC-MRVPVSSYSA-N
MW247.25 g/mol
LogP1.94
Rot. Bonds3

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

(2R)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid (PubChem CID 54990569) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is (2R)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
PubChem CID54990569
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name(2R)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
SMILESCc1c(C(=O)N[C@H](C)C(=O)O)oc2ccccc12
InChIInChI=1S/C13H13NO4/c1-7-9-5-3-4-6-10(9)18-11(7)12(15)14-8(2)13(16)17/h3-6,8H,1-2H3,(H,14,15)(H,16,17)/t8-/m1/s1
InChIKeyWHRPDGVLIWQSPC-MRVPVSSYSA-N
XLogP1.94
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]butanoic acid
CID 43238782
3-hydroxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 43357642
3-methyl-N-(1-phenylethyl)-1-benzofuran-2-carboxamide
CID 4570219
(2R)-4-hydroxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]butanoic acid
CID 107822987
(2R)-2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 119244664
5-[(3-methyl-1-benzofuran-2-carbonyl)amino]hexanoic acid
CID 82845342
3-methyl-N-[(1S)-1-phenylpropyl]-1-benzofuran-2-carboxamide
CID 40636003
4-methoxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]butanoic acid
CID 62480713
3-methyl-1-benzofuran-2-carboxylic acid
CID 600591
3-methyl-N-(3-methyl-2-propan-2-ylbutyl)-1-benzofuran-2-carboxamide
CID 102914294
3-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-1-benzofuran-2-carboxamide
CID 51247168
N-[(1R)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 58417462

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid?
The IUPAC name of (2R)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid (CID 54990569) is (2R)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2R)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid?
The canonical SMILES for (2R)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid is Cc1c(C(=O)N[C@H](C)C(=O)O)oc2ccccc12.
What is the InChIKey of (2R)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid?
The InChIKey is WHRPDGVLIWQSPC-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-7-9-5-3-4-6-10(9)18-11(7)12(15)14-8(2)13(16)17/h3-6,8H,1-2H3,(H,14,15)(H,16,17)/t8-/m1/s1.
What are the key properties of (2R)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid?
(2R)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid has a molecular weight of 247.25 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 54990569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).