2-amino-3-[2-(3,4-dimethylphenyl)ethylamino]-3-oxopropanoic acid

C13H18N2O3 — CID 115179434

IUPAC2-amino-3-[2-(3,4-dimethylphenyl)ethylamino]-3-oxopropanoic acid
SMILESCc1ccc(CCNC(=O)C(N)C(=O)O)cc1C
InChIInChI=1S/C13H18N2O3/c1-8-3-4-10(7-9(8)2)5-6-15-12(16)11(14)13(17)18/h3-4,7,11H,5-6,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyOJDCUIGURCWHHS-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.37
Rot. Bonds5

About 2-amino-3-[2-(3,4-dimethylphenyl)ethylamino]-3-oxopropanoic acid

2-amino-3-[2-(3,4-dimethylphenyl)ethylamino]-3-oxopropanoic acid (PubChem CID 115179434) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-amino-3-[2-(3,4-dimethylphenyl)ethylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-(3,4-dimethylphenyl)ethylamino]-3-oxopropanoic acid
PubChem CID115179434
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-amino-3-[2-(3,4-dimethylphenyl)ethylamino]-3-oxopropanoic acid
SMILESCc1ccc(CCNC(=O)C(N)C(=O)O)cc1C
InChIInChI=1S/C13H18N2O3/c1-8-3-4-10(7-9(8)2)5-6-15-12(16)11(14)13(17)18/h3-4,7,11H,5-6,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyOJDCUIGURCWHHS-UHFFFAOYSA-N
XLogP0.37
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-(3,4-dimethylphenyl)ethyl]propanamide
CID 82110156
3-amino-N-[2-(3,4-dimethylphenyl)ethyl]butanamide
CID 115154307
2-(aminomethyl)-N-[2-(3,4-dimethylphenyl)ethyl]butanamide
CID 115187036
2-amino-N-[2-(3,4-dimethylphenyl)ethyl]acetamide
CID 82492265
(2R)-2-amino-3-(3,4-dimethylphenyl)propanoic acid
CID 56845605
2-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]-3-oxopropanoic acid
CID 115179465
ethyl N-[2-(3,4-dimethylphenyl)ethyl]carbamate
CID 110787279
2-[2-(3,4-dimethylphenyl)ethylamino]acetic acid
CID 67679767
methyl 2-amino-4-(3,4-dimethylphenyl)butanoate
CID 116851437
N-[2-(3,4-dimethylphenyl)ethyl]-3-oxobutanamide
CID 115176506
1-[2-(3,4-dimethylphenyl)ethyl]-3-propylurea
CID 110775625
N-[2-(3,4-dimethylphenyl)ethyl]-1-(hydroxymethyl)cyclopropane-1-carboxamide
CID 115182374

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-(3,4-dimethylphenyl)ethylamino]-3-oxopropanoic acid?
The IUPAC name of 2-amino-3-[2-(3,4-dimethylphenyl)ethylamino]-3-oxopropanoic acid (CID 115179434) is 2-amino-3-[2-(3,4-dimethylphenyl)ethylamino]-3-oxopropanoic acid.
What is the SMILES notation for 2-amino-3-[2-(3,4-dimethylphenyl)ethylamino]-3-oxopropanoic acid?
The canonical SMILES for 2-amino-3-[2-(3,4-dimethylphenyl)ethylamino]-3-oxopropanoic acid is Cc1ccc(CCNC(=O)C(N)C(=O)O)cc1C.
What is the InChIKey of 2-amino-3-[2-(3,4-dimethylphenyl)ethylamino]-3-oxopropanoic acid?
The InChIKey is OJDCUIGURCWHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-8-3-4-10(7-9(8)2)5-6-15-12(16)11(14)13(17)18/h3-4,7,11H,5-6,14H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-amino-3-[2-(3,4-dimethylphenyl)ethylamino]-3-oxopropanoic acid?
2-amino-3-[2-(3,4-dimethylphenyl)ethylamino]-3-oxopropanoic acid has a molecular weight of 250.30 g/mol, XLogP of 0.37, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-(3,4-dimethylphenyl)ethylamino]-3-oxopropanoic acid is sourced from PubChem (CID 115179434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).