2-[(4-anilino-4-oxobutan-2-yl)amino]propanoic acid

C13H18N2O3 — CID 114244259

IUPAC2-[(4-anilino-4-oxobutan-2-yl)amino]propanoic acid
SMILESCC(CC(=O)Nc1ccccc1)NC(C)C(=O)O
InChIInChI=1S/C13H18N2O3/c1-9(14-10(2)13(17)18)8-12(16)15-11-6-4-3-5-7-11/h3-7,9-10,14H,8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyKTJQJKDJPZONPY-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.47
Rot. Bonds6

About 2-[(4-anilino-4-oxobutan-2-yl)amino]propanoic acid

2-[(4-anilino-4-oxobutan-2-yl)amino]propanoic acid (PubChem CID 114244259) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[(4-anilino-4-oxobutan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(4-anilino-4-oxobutan-2-yl)amino]propanoic acid
PubChem CID114244259
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-[(4-anilino-4-oxobutan-2-yl)amino]propanoic acid
SMILESCC(CC(=O)Nc1ccccc1)NC(C)C(=O)O
InChIInChI=1S/C13H18N2O3/c1-9(14-10(2)13(17)18)8-12(16)15-11-6-4-3-5-7-11/h3-7,9-10,14H,8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyKTJQJKDJPZONPY-UHFFFAOYSA-N
XLogP1.47
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-yl]amino]propanoic acid
CID 122038999
(2R)-2-[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]propanoic acid
CID 122038165
(3R)-3-chloro-N-phenylbutanamide
CID 94188827
(3S)-3,4-dimethyl-N-phenylpentanamide
CID 102017324
2-(1-hydroxypropan-2-ylamino)-N-phenylpropanamide
CID 43499919
(3R)-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-phenylbutanamide
CID 97018627
3-(2,2-difluoroethylamino)-N-phenylbutanamide
CID 114244264
N-[(2R)-4-(4-anilinoanilino)-4-oxobutan-2-yl]benzamide
CID 25408367
3-(2-methylbutylamino)-N-phenylbutanamide
CID 114244260
(3S)-N-phenyl-3-(2-phenylethylamino)butanamide
CID 97019379
3-methyl-N-[4-(phenylcarbamoylamino)phenyl]butanamide
CID 17193970
3-(cyclopentylamino)-N-phenylbutanamide
CID 113218911

Frequently Asked Questions

What is the IUPAC name of 2-[(4-anilino-4-oxobutan-2-yl)amino]propanoic acid?
The IUPAC name of 2-[(4-anilino-4-oxobutan-2-yl)amino]propanoic acid (CID 114244259) is 2-[(4-anilino-4-oxobutan-2-yl)amino]propanoic acid.
What is the SMILES notation for 2-[(4-anilino-4-oxobutan-2-yl)amino]propanoic acid?
The canonical SMILES for 2-[(4-anilino-4-oxobutan-2-yl)amino]propanoic acid is CC(CC(=O)Nc1ccccc1)NC(C)C(=O)O.
What is the InChIKey of 2-[(4-anilino-4-oxobutan-2-yl)amino]propanoic acid?
The InChIKey is KTJQJKDJPZONPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(14-10(2)13(17)18)8-12(16)15-11-6-4-3-5-7-11/h3-7,9-10,14H,8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(4-anilino-4-oxobutan-2-yl)amino]propanoic acid?
2-[(4-anilino-4-oxobutan-2-yl)amino]propanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-anilino-4-oxobutan-2-yl)amino]propanoic acid is sourced from PubChem (CID 114244259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).