(2S)-2-[[2-(2,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid

C13H18N2O3 — CID 83194479

IUPAC(2S)-2-[[2-(2,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid
SMILESCc1ccc(NC(=O)CN[C@@H](C)C(=O)O)c(C)c1
InChIInChI=1S/C13H18N2O3/c1-8-4-5-11(9(2)6-8)15-12(16)7-14-10(3)13(17)18/h4-6,10,14H,7H2,1-3H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyHEWNBPZRHUSBMA-JTQLQIEISA-N
MW250.30 g/mol
LogP1.30
Rot. Bonds5

About (2S)-2-[[2-(2,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid

(2S)-2-[[2-(2,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid (PubChem CID 83194479) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is (2S)-2-[[2-(2,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid
PubChem CID83194479
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(2S)-2-[[2-(2,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid
SMILESCc1ccc(NC(=O)CN[C@@H](C)C(=O)O)c(C)c1
InChIInChI=1S/C13H18N2O3/c1-8-4-5-11(9(2)6-8)15-12(16)7-14-10(3)13(17)18/h4-6,10,14H,7H2,1-3H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyHEWNBPZRHUSBMA-JTQLQIEISA-N
XLogP1.30
TPSA78.43 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 ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-dimethylanilino)propanoic acid
CID 13138173
2-[[2-(3-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 43467219
N-(2,4-dimethylphenyl)-4-methylpentanamide
CID 78775203
3-[(2,4-dimethylphenyl)carbamoylamino]butanoic acid
CID 61187279
(2S)-2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 83193996
N-(2,4-dimethylphenyl)-2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanamide
CID 167992360
2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]propanoic acid
CID 43466879
2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 43466905
(2S)-2-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 83195208
2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]-N-(2,4-dimethylphenyl)acetamide
CID 9376646
1-(2,4-dimethylphenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110890301
N-(2,4-dimethylphenyl)-3-methylpentanamide
CID 54564506

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(2,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid (CID 83194479) is (2S)-2-[[2-(2,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(2,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid is Cc1ccc(NC(=O)CN[C@@H](C)C(=O)O)c(C)c1.
What is the InChIKey of (2S)-2-[[2-(2,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid?
The InChIKey is HEWNBPZRHUSBMA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O3/c1-8-4-5-11(9(2)6-8)15-12(16)7-14-10(3)13(17)18/h4-6,10,14H,7H2,1-3H3,(H,15,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid?
(2S)-2-[[2-(2,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 83194479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).