(2R)-2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]propanoic acid

C14H15NO4 — CID 119244664

IUPAC(2R)-2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]propanoic acid
SMILESCc1c(C(=O)N[C@H](C)C(=O)O)oc2c(C)cccc12
InChIInChI=1S/C14H15NO4/c1-7-5-4-6-10-8(2)12(19-11(7)10)13(16)15-9(3)14(17)18/h4-6,9H,1-3H3,(H,15,16)(H,17,18)/t9-/m1/s1
InChIKeyCAOUHNOADYXMPH-SECBINFHSA-N
MW261.28 g/mol
LogP2.25
Rot. Bonds3

About (2R)-2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]propanoic acid

(2R)-2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]propanoic acid (PubChem CID 119244664) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is (2R)-2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]propanoic acid
PubChem CID119244664
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name(2R)-2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]propanoic acid
SMILESCc1c(C(=O)N[C@H](C)C(=O)O)oc2c(C)cccc12
InChIInChI=1S/C14H15NO4/c1-7-5-4-6-10-8(2)12(19-11(7)10)13(16)15-9(3)14(17)18/h4-6,9H,1-3H3,(H,15,16)(H,17,18)/t9-/m1/s1
InChIKeyCAOUHNOADYXMPH-SECBINFHSA-N
XLogP2.25
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 54990569
N'-benzoyl-3,7-dimethyl-1-benzofuran-2-carbohydrazide
CID 60564685
N-(2-amino-1-cyclopropylethyl)-3,7-dimethyl-1-benzofuran-2-carboxamide
CID 119617716
3,7-dimethyl-N-prop-2-ynyl-1-benzofuran-2-carboxamide
CID 47366244
3,7-dimethyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]-1-benzofuran-2-carboxamide
CID 48664763
3,7-dimethyl-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 119504301
1-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 119176798
N-(1-amino-2,4-dimethylpentan-2-yl)-3,7-dimethyl-1-benzofuran-2-carboxamide
CID 119600294
3-methyl-2-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]butanoic acid
CID 119348344
3,7-dimethyl-N-[2-(N-methylanilino)ethyl]-1-benzofuran-2-carboxamide
CID 55996601
2-[2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242689
7-chloro-3-methyl-N-pentan-2-yl-1-benzofuran-2-carboxamide
CID 16546211

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]propanoic acid?
The IUPAC name of (2R)-2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]propanoic acid (CID 119244664) is (2R)-2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2R)-2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]propanoic acid?
The canonical SMILES for (2R)-2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]propanoic acid is Cc1c(C(=O)N[C@H](C)C(=O)O)oc2c(C)cccc12.
What is the InChIKey of (2R)-2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]propanoic acid?
The InChIKey is CAOUHNOADYXMPH-SECBINFHSA-N. The full InChI is InChI=1S/C14H15NO4/c1-7-5-4-6-10-8(2)12(19-11(7)10)13(16)15-9(3)14(17)18/h4-6,9H,1-3H3,(H,15,16)(H,17,18)/t9-/m1/s1.
What are the key properties of (2R)-2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]propanoic acid?
(2R)-2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]propanoic acid has a molecular weight of 261.28 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119244664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).