2-[(4-methoxyphenyl)-methylcarbamoyl]butanoic acid

C13H17NO4 — CID 115185896

IUPAC2-[(4-methoxyphenyl)-methylcarbamoyl]butanoic acid
SMILESCCC(C(=O)O)C(=O)N(C)c1ccc(OC)cc1
InChIInChI=1S/C13H17NO4/c1-4-11(13(16)17)12(15)14(2)9-5-7-10(18-3)8-6-9/h5-8,11H,4H2,1-3H3,(H,16,17)
InChIKeyOCJJEDZIIQAEOH-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.77
Rot. Bonds5

About 2-[(4-methoxyphenyl)-methylcarbamoyl]butanoic acid

2-[(4-methoxyphenyl)-methylcarbamoyl]butanoic acid (PubChem CID 115185896) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)-methylcarbamoyl]butanoic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)-methylcarbamoyl]butanoic acid
PubChem CID115185896
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[(4-methoxyphenyl)-methylcarbamoyl]butanoic acid
SMILESCCC(C(=O)O)C(=O)N(C)c1ccc(OC)cc1
InChIInChI=1S/C13H17NO4/c1-4-11(13(16)17)12(15)14(2)9-5-7-10(18-3)8-6-9/h5-8,11H,4H2,1-3H3,(H,16,17)
InChIKeyOCJJEDZIIQAEOH-UHFFFAOYSA-N
XLogP1.77
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)-methylcarbamic acid
CID 22047987
methyl 2-[methyl-(4-methylphenyl)carbamoyl]butanoate
CID 115187857
(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-3-methylpentanoic acid
CID 62001738
3,3-dibromo-N-(4-methoxyphenyl)-N,2-dimethylpropanamide
CID 102127116
(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid
CID 62002877
(2S)-3-hydroxy-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid
CID 62001547
2-chloro-N-(4-methoxyphenyl)-N-methylacetamide
CID 4714233
(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]hexanoic acid
CID 107145948
2-[carboxymethyl-[(4-methoxyphenyl)-methylcarbamoyl]amino]acetic acid
CID 63644464
2-cyano-N-(4-methoxyphenyl)-N-methyl-2-phenylacetamide
CID 62879005
2-[ethyl-[(4-methoxyphenyl)-methylcarbamoyl]amino]acetic acid
CID 62002689
N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide
CID 134344773

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)-methylcarbamoyl]butanoic acid?
The IUPAC name of 2-[(4-methoxyphenyl)-methylcarbamoyl]butanoic acid (CID 115185896) is 2-[(4-methoxyphenyl)-methylcarbamoyl]butanoic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)-methylcarbamoyl]butanoic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)-methylcarbamoyl]butanoic acid is CCC(C(=O)O)C(=O)N(C)c1ccc(OC)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)-methylcarbamoyl]butanoic acid?
The InChIKey is OCJJEDZIIQAEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-4-11(13(16)17)12(15)14(2)9-5-7-10(18-3)8-6-9/h5-8,11H,4H2,1-3H3,(H,16,17).
What are the key properties of 2-[(4-methoxyphenyl)-methylcarbamoyl]butanoic acid?
2-[(4-methoxyphenyl)-methylcarbamoyl]butanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)-methylcarbamoyl]butanoic acid is sourced from PubChem (CID 115185896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).