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

C14H19NO3 — CID 115164386

IUPAC2-methyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-3-oxopropanoic acid
SMILESCc1cccc(CCN(C)C(=O)C(C)C(=O)O)c1
InChIInChI=1S/C14H19NO3/c1-10-5-4-6-12(9-10)7-8-15(3)13(16)11(2)14(17)18/h4-6,9,11H,7-8H2,1-3H3,(H,17,18)
InChIKeyCNHVEBLBCKEYPA-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.72
Rot. Bonds5

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

2-methyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-3-oxopropanoic acid (PubChem CID 115164386) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-3-oxopropanoic acid
PubChem CID115164386
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-methyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-3-oxopropanoic acid
SMILESCc1cccc(CCN(C)C(=O)C(C)C(=O)O)c1
InChIInChI=1S/C14H19NO3/c1-10-5-4-6-12(9-10)7-8-15(3)13(16)11(2)14(17)18/h4-6,9,11H,7-8H2,1-3H3,(H,17,18)
InChIKeyCNHVEBLBCKEYPA-UHFFFAOYSA-N
XLogP1.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-3-oxopropanoic acid
CID 115179509
2-[methyl-[2-(3-methylphenyl)ethyl]amino]-2-oxoacetic acid
CID 82127746
N-methyl-N-[2-(3-methylphenyl)ethyl]-2-oxoacetamide
CID 115166756
2-methyl-4-(3-methylphenyl)butanoic acid
CID 79002257
N-methyl-3-(3-methylphenyl)-N-propan-2-ylpropanamide
CID 78844007
N,2-dimethyl-N-(2-phenylethyl)propanamide
CID 22954091
3-[benzyl(methyl)amino]-2-methyl-3-oxopropanoic acid
CID 22443965
2-methyl-3-[methyl(2-naphthalen-1-ylethyl)amino]-3-oxopropanoic acid
CID 122099616
N,2-dimethyl-2-(methylamino)-N-[2-(3-methylphenyl)ethyl]propanamide
CID 115165838
N-methyl-N-[2-(3-methylphenyl)ethyl]pentanamide
CID 23577992
3-methyl-2-[methyl-[(3-methylphenyl)methyl]carbamoyl]butanoic acid
CID 115186248
2-(ethylamino)-N-methyl-N-[2-(3-methylphenyl)ethyl]acetamide
CID 115158122

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-3-oxopropanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-3-oxopropanoic acid (CID 115164386) is 2-methyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-3-oxopropanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-3-oxopropanoic acid is Cc1cccc(CCN(C)C(=O)C(C)C(=O)O)c1.
What is the InChIKey of 2-methyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-3-oxopropanoic acid?
The InChIKey is CNHVEBLBCKEYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10-5-4-6-12(9-10)7-8-15(3)13(16)11(2)14(17)18/h4-6,9,11H,7-8H2,1-3H3,(H,17,18).
What are the key properties of 2-methyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-3-oxopropanoic acid?
2-methyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-3-oxopropanoic acid has a molecular weight of 249.31 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 115164386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).