methyl (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoate

C13H18N2O3 — CID 664176

IUPACmethyl (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C13H18N2O3/c1-8-5-6-11(7-9(8)2)15-13(17)14-10(3)12(16)18-4/h5-7,10H,1-4H3,(H2,14,15,17)/t10-/m0/s1
InChIKeyXEEBHRPVCVVXQV-JTQLQIEISA-N
MW250.30 g/mol
LogP1.99
Rot. Bonds3

About methyl (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoate

methyl (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoate (PubChem CID 664176) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoate
PubChem CID664176
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C13H18N2O3/c1-8-5-6-11(7-9(8)2)15-13(17)14-10(3)12(16)18-4/h5-7,10H,1-4H3,(H2,14,15,17)/t10-/m0/s1
InChIKeyXEEBHRPVCVVXQV-JTQLQIEISA-N
XLogP1.99
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoate?
The IUPAC name of methyl (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoate (CID 664176) is methyl (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoate is COC(=O)[C@H](C)NC(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of methyl (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoate?
The InChIKey is XEEBHRPVCVVXQV-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O3/c1-8-5-6-11(7-9(8)2)15-13(17)14-10(3)12(16)18-4/h5-7,10H,1-4H3,(H2,14,15,17)/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoate?
methyl (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoate has a molecular weight of 250.30 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoate is sourced from PubChem (CID 664176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).