2-[[4-(2-methylanilino)-4-oxobutanoyl]amino]acetic acid

C13H16N2O4 — CID 82042572

IUPAC2-[[4-(2-methylanilino)-4-oxobutanoyl]amino]acetic acid
SMILESCc1ccccc1NC(=O)CCC(=O)NCC(=O)O
InChIInChI=1S/C13H16N2O4/c1-9-4-2-3-5-10(9)15-12(17)7-6-11(16)14-8-13(18)19/h2-5H,6-8H2,1H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyMLUHTDYLPFIYCI-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.91
Rot. Bonds6

About 2-[[4-(2-methylanilino)-4-oxobutanoyl]amino]acetic acid

2-[[4-(2-methylanilino)-4-oxobutanoyl]amino]acetic acid (PubChem CID 82042572) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[[4-(2-methylanilino)-4-oxobutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-methylanilino)-4-oxobutanoyl]amino]acetic acid
PubChem CID82042572
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-[[4-(2-methylanilino)-4-oxobutanoyl]amino]acetic acid
SMILESCc1ccccc1NC(=O)CCC(=O)NCC(=O)O
InChIInChI=1S/C13H16N2O4/c1-9-4-2-3-5-10(9)15-12(17)7-6-11(16)14-8-13(18)19/h2-5H,6-8H2,1H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyMLUHTDYLPFIYCI-UHFFFAOYSA-N
XLogP0.91
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(hydroxyamino)-2-oxoethyl]-N'-(2-methylphenyl)butanediamide
CID 86581901
N-[2-(2-methylanilino)-2-oxoethyl]-2-phenylacetamide
CID 2224642
N'-(2-methylphenyl)-N-prop-2-enylbutanediamide
CID 571935
2-amino-N-[2-(2-methylanilino)-2-oxoethyl]acetamide
CID 60848997
N-(2-methylphenyl)-4-oxo-4-(4-phenylphenyl)butanamide
CID 5003132
methyl N-[2-(2-methylanilino)-2-oxoethyl]carbamate
CID 112996068
4-hydroxy-N-(2-methylphenyl)pentanamide
CID 79017195
3-(dimethylamino)-N-(2-methylphenyl)propanamide
CID 89469008
N-(2-methylphenyl)-3-phenoxypropanamide
CID 725619
2-methyl-N-[2-(2-methylanilino)-2-oxoethyl]benzamide
CID 21383192
N-(2-methylphenyl)-3-oxobutanamide
CID 7154
N,N'-bis(2,3-dimethylphenyl)butanediamide
CID 4250073

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylanilino)-4-oxobutanoyl]amino]acetic acid?
The IUPAC name of 2-[[4-(2-methylanilino)-4-oxobutanoyl]amino]acetic acid (CID 82042572) is 2-[[4-(2-methylanilino)-4-oxobutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-(2-methylanilino)-4-oxobutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-(2-methylanilino)-4-oxobutanoyl]amino]acetic acid is Cc1ccccc1NC(=O)CCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[4-(2-methylanilino)-4-oxobutanoyl]amino]acetic acid?
The InChIKey is MLUHTDYLPFIYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-9-4-2-3-5-10(9)15-12(17)7-6-11(16)14-8-13(18)19/h2-5H,6-8H2,1H3,(H,14,16)(H,15,17)(H,18,19).
What are the key properties of 2-[[4-(2-methylanilino)-4-oxobutanoyl]amino]acetic acid?
2-[[4-(2-methylanilino)-4-oxobutanoyl]amino]acetic acid has a molecular weight of 264.28 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylanilino)-4-oxobutanoyl]amino]acetic acid is sourced from PubChem (CID 82042572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).