2-[methyl-[2-(4-methylanilino)-2-oxoacetyl]amino]propanoic acid

C13H16N2O4 — CID 62626914

IUPAC2-[methyl-[2-(4-methylanilino)-2-oxoacetyl]amino]propanoic acid
SMILESCc1ccc(NC(=O)C(=O)N(C)C(C)C(=O)O)cc1
InChIInChI=1S/C13H16N2O4/c1-8-4-6-10(7-5-8)14-11(16)12(17)15(3)9(2)13(18)19/h4-7,9H,1-3H3,(H,14,16)(H,18,19)
InChIKeyGODRVAKOMCUMET-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.87
Rot. Bonds3

About 2-[methyl-[2-(4-methylanilino)-2-oxoacetyl]amino]propanoic acid

2-[methyl-[2-(4-methylanilino)-2-oxoacetyl]amino]propanoic acid (PubChem CID 62626914) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[methyl-[2-(4-methylanilino)-2-oxoacetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[2-(4-methylanilino)-2-oxoacetyl]amino]propanoic acid
PubChem CID62626914
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-[methyl-[2-(4-methylanilino)-2-oxoacetyl]amino]propanoic acid
SMILESCc1ccc(NC(=O)C(=O)N(C)C(C)C(=O)O)cc1
InChIInChI=1S/C13H16N2O4/c1-8-4-6-10(7-5-8)14-11(16)12(17)15(3)9(2)13(18)19/h4-7,9H,1-3H3,(H,14,16)(H,18,19)
InChIKeyGODRVAKOMCUMET-UHFFFAOYSA-N
XLogP0.87
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[methyl(phenylcarbamoyl)amino]propanoic acid
CID 71355606
(2S)-2-(dimethylamino)-4-(4-methylanilino)-4-oxobutanoic acid
CID 748967
2-methyl-3-[methyl-[1-(4-methylanilino)-1-oxopropan-2-yl]amino]propanoic acid
CID 82326707
N-(4-methylphenyl)acetamide
CID 7684
2-[methyl-[2-(4-methylphenoxy)acetyl]amino]propanoic acid
CID 62626374
2-(diethylamino)-N-(4-methylphenyl)propanamide
CID 24843836
2-methylpropanoic acid;1,4-xylene
CID 142846820
(Z)-3-[amino(methyl)amino]-3-chloro-2-methyl-N-(4-methylphenyl)prop-2-enamide
CID 143053410
2-[2-acetamidoethyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 122120620
(E)-4-methyl-N-(4-methylphenyl)pent-2-enamide
CID 70821630
1-(4-methylphenyl)-3-propan-2-yloxyurea
CID 5118851
2-[2-(4-methylanilino)-2-oxoethyl]sulfinylpropanoic acid
CID 54883354

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(4-methylanilino)-2-oxoacetyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[2-(4-methylanilino)-2-oxoacetyl]amino]propanoic acid (CID 62626914) is 2-[methyl-[2-(4-methylanilino)-2-oxoacetyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[2-(4-methylanilino)-2-oxoacetyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[2-(4-methylanilino)-2-oxoacetyl]amino]propanoic acid is Cc1ccc(NC(=O)C(=O)N(C)C(C)C(=O)O)cc1.
What is the InChIKey of 2-[methyl-[2-(4-methylanilino)-2-oxoacetyl]amino]propanoic acid?
The InChIKey is GODRVAKOMCUMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-8-4-6-10(7-5-8)14-11(16)12(17)15(3)9(2)13(18)19/h4-7,9H,1-3H3,(H,14,16)(H,18,19).
What are the key properties of 2-[methyl-[2-(4-methylanilino)-2-oxoacetyl]amino]propanoic acid?
2-[methyl-[2-(4-methylanilino)-2-oxoacetyl]amino]propanoic acid has a molecular weight of 264.28 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(4-methylanilino)-2-oxoacetyl]amino]propanoic acid is sourced from PubChem (CID 62626914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).