2-(methylamino)-3-[methyl-[(4-methylphenyl)methyl]amino]-3-oxopropanoic acid

C13H18N2O3 — CID 115189463

IUPAC2-(methylamino)-3-[methyl-[(4-methylphenyl)methyl]amino]-3-oxopropanoic acid
SMILESCNC(C(=O)O)C(=O)N(C)Cc1ccc(C)cc1
InChIInChI=1S/C13H18N2O3/c1-9-4-6-10(7-5-9)8-15(3)12(16)11(14-2)13(17)18/h4-7,11,14H,8H2,1-3H3,(H,17,18)
InChIKeyNZIFZMZWSGVBPJ-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.63
Rot. Bonds5

About 2-(methylamino)-3-[methyl-[(4-methylphenyl)methyl]amino]-3-oxopropanoic acid

2-(methylamino)-3-[methyl-[(4-methylphenyl)methyl]amino]-3-oxopropanoic acid (PubChem CID 115189463) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-(methylamino)-3-[methyl-[(4-methylphenyl)methyl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(methylamino)-3-[methyl-[(4-methylphenyl)methyl]amino]-3-oxopropanoic acid
PubChem CID115189463
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-(methylamino)-3-[methyl-[(4-methylphenyl)methyl]amino]-3-oxopropanoic acid
SMILESCNC(C(=O)O)C(=O)N(C)Cc1ccc(C)cc1
InChIInChI=1S/C13H18N2O3/c1-9-4-6-10(7-5-9)8-15(3)12(16)11(14-2)13(17)18/h4-7,11,14H,8H2,1-3H3,(H,17,18)
InChIKeyNZIFZMZWSGVBPJ-UHFFFAOYSA-N
XLogP0.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-ethylphenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid
CID 115189464
2-[methyl-[(4-methylphenyl)methyl]carbamoyl]butanoic acid
CID 115186008
3-[(3-fluorophenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid
CID 115189481
2-bromo-N,3-dimethyl-N-[(4-methylphenyl)methyl]butanamide
CID 43211718
3-chloro-N,2-dimethyl-N-[(4-methylphenyl)methyl]propanamide
CID 62726574
2-acetamido-N,3-dimethyl-N-[(4-methylphenyl)methyl]butanamide
CID 18114298
2-amino-4-[methyl-[(4-methylphenyl)methyl]amino]-4-oxobutanoic acid
CID 115181103
(2S)-2-amino-N,3,3-trimethyl-N-[(4-methylphenyl)methyl]butanamide;hydrochloride
CID 119681885
2-[[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]methyl]butanoic acid
CID 65218795
(2R)-2-amino-3-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61141383
(2S)-2-hydroxy-4-[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]butanoic acid
CID 107838215
2-(aminomethyl)-N,4,4-trimethyl-N-[(4-methylphenyl)methyl]pentanamide
CID 107471089

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-3-[methyl-[(4-methylphenyl)methyl]amino]-3-oxopropanoic acid?
The IUPAC name of 2-(methylamino)-3-[methyl-[(4-methylphenyl)methyl]amino]-3-oxopropanoic acid (CID 115189463) is 2-(methylamino)-3-[methyl-[(4-methylphenyl)methyl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 2-(methylamino)-3-[methyl-[(4-methylphenyl)methyl]amino]-3-oxopropanoic acid?
The canonical SMILES for 2-(methylamino)-3-[methyl-[(4-methylphenyl)methyl]amino]-3-oxopropanoic acid is CNC(C(=O)O)C(=O)N(C)Cc1ccc(C)cc1.
What is the InChIKey of 2-(methylamino)-3-[methyl-[(4-methylphenyl)methyl]amino]-3-oxopropanoic acid?
The InChIKey is NZIFZMZWSGVBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9-4-6-10(7-5-9)8-15(3)12(16)11(14-2)13(17)18/h4-7,11,14H,8H2,1-3H3,(H,17,18).
What are the key properties of 2-(methylamino)-3-[methyl-[(4-methylphenyl)methyl]amino]-3-oxopropanoic acid?
2-(methylamino)-3-[methyl-[(4-methylphenyl)methyl]amino]-3-oxopropanoic acid has a molecular weight of 250.30 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-3-[methyl-[(4-methylphenyl)methyl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 115189463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).