2-[benzoyl(methyl)amino]-3-(2-methoxyphenyl)propanoic acid

C18H19NO4 — CID 102571645

IUPAC2-[benzoyl(methyl)amino]-3-(2-methoxyphenyl)propanoic acid
SMILESCOc1ccccc1CC(C(=O)O)N(C)C(=O)c1ccccc1
InChIInChI=1S/C18H19NO4/c1-19(17(20)13-8-4-3-5-9-13)15(18(21)22)12-14-10-6-7-11-16(14)23-2/h3-11,15H,12H2,1-2H3,(H,21,22)
InChIKeyCXTFOCGXZKYKEM-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.46
Rot. Bonds6

About 2-[benzoyl(methyl)amino]-3-(2-methoxyphenyl)propanoic acid

2-[benzoyl(methyl)amino]-3-(2-methoxyphenyl)propanoic acid (PubChem CID 102571645) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-[benzoyl(methyl)amino]-3-(2-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[benzoyl(methyl)amino]-3-(2-methoxyphenyl)propanoic acid
PubChem CID102571645
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name2-[benzoyl(methyl)amino]-3-(2-methoxyphenyl)propanoic acid
SMILESCOc1ccccc1CC(C(=O)O)N(C)C(=O)c1ccccc1
InChIInChI=1S/C18H19NO4/c1-19(17(20)13-8-4-3-5-9-13)15(18(21)22)12-14-10-6-7-11-16(14)23-2/h3-11,15H,12H2,1-2H3,(H,21,22)
InChIKeyCXTFOCGXZKYKEM-UHFFFAOYSA-N
XLogP2.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-2-[1-(2-methoxyphenyl)propan-2-yl-methylamino]butanoic acid
CID 65487917
3-ethyl-1-[1-(2-methoxyphenyl)propan-2-yl]-1-methylurea
CID 71994436
3-acetyloxy-2-[benzoyl(methyl)amino]propanoic acid
CID 70816908
2-[(2-methoxyphenyl)methyl-methylamino]butanedioic acid
CID 115144426
2-[benzoyl(methyl)amino]pentanedioic acid
CID 174836682
N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide
CID 60736732
2-[(2-methoxyphenyl)methyl]-4-phenylbutanoic acid
CID 79422266
2-(dimethylamino)-3-(2-propan-2-yloxyphenyl)propanoic acid
CID 83969872
methyl (2R)-2-[benzoyl(methyl)amino]-3-phenylpropanoate
CID 11781471
(2S)-2-[(2-methoxyphenyl)methyl-methylamino]-4-methylpentanoic acid
CID 70067664
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-3-(2-methoxyphenyl)propanoic acid
CID 100556679
2-(2-methoxyphenoxy)-3-(2-methoxyphenyl)propanoic acid
CID 133240977

Frequently Asked Questions

What is the IUPAC name of 2-[benzoyl(methyl)amino]-3-(2-methoxyphenyl)propanoic acid?
The IUPAC name of 2-[benzoyl(methyl)amino]-3-(2-methoxyphenyl)propanoic acid (CID 102571645) is 2-[benzoyl(methyl)amino]-3-(2-methoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[benzoyl(methyl)amino]-3-(2-methoxyphenyl)propanoic acid?
The canonical SMILES for 2-[benzoyl(methyl)amino]-3-(2-methoxyphenyl)propanoic acid is COc1ccccc1CC(C(=O)O)N(C)C(=O)c1ccccc1.
What is the InChIKey of 2-[benzoyl(methyl)amino]-3-(2-methoxyphenyl)propanoic acid?
The InChIKey is CXTFOCGXZKYKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-19(17(20)13-8-4-3-5-9-13)15(18(21)22)12-14-10-6-7-11-16(14)23-2/h3-11,15H,12H2,1-2H3,(H,21,22).
What are the key properties of 2-[benzoyl(methyl)amino]-3-(2-methoxyphenyl)propanoic acid?
2-[benzoyl(methyl)amino]-3-(2-methoxyphenyl)propanoic acid has a molecular weight of 313.35 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzoyl(methyl)amino]-3-(2-methoxyphenyl)propanoic acid is sourced from PubChem (CID 102571645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).