(2R)-4-(3-acetylanilino)-2-(dimethylamino)-4-oxobutanoic acid

C14H18N2O4 — CID 2140649

IUPAC(2R)-4-(3-acetylanilino)-2-(dimethylamino)-4-oxobutanoic acid
SMILESCC(=O)c1cccc(NC(=O)C[C@H](C(=O)O)N(C)C)c1
InChIInChI=1S/C14H18N2O4/c1-9(17)10-5-4-6-11(7-10)15-13(18)8-12(14(19)20)16(2)3/h4-7,12H,8H2,1-3H3,(H,15,18)(H,19,20)/t12-/m1/s1
InChIKeyOWGSPRJHKNKDFV-GFCCVEGCSA-N
MW278.31 g/mol
LogP1.23
Rot. Bonds6

About (2R)-4-(3-acetylanilino)-2-(dimethylamino)-4-oxobutanoic acid

(2R)-4-(3-acetylanilino)-2-(dimethylamino)-4-oxobutanoic acid (PubChem CID 2140649) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (2R)-4-(3-acetylanilino)-2-(dimethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-(3-acetylanilino)-2-(dimethylamino)-4-oxobutanoic acid
PubChem CID2140649
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(2R)-4-(3-acetylanilino)-2-(dimethylamino)-4-oxobutanoic acid
SMILESCC(=O)c1cccc(NC(=O)C[C@H](C(=O)O)N(C)C)c1
InChIInChI=1S/C14H18N2O4/c1-9(17)10-5-4-6-11(7-10)15-13(18)8-12(14(19)20)16(2)3/h4-7,12H,8H2,1-3H3,(H,15,18)(H,19,20)/t12-/m1/s1
InChIKeyOWGSPRJHKNKDFV-GFCCVEGCSA-N
XLogP1.23
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-acetylanilino)-2-ethyl-4-oxobutanoic acid
CID 112517077
N-(3-acetylphenyl)-3,4,4-trimethylpentanamide
CID 55260812
(2R)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]propanoic acid
CID 83194431
N-(3-acetylphenyl)propanamide
CID 903063
(2R)-2-(dimethylamino)-4-(2,6-dimethylanilino)-4-oxobutanoic acid
CID 748979
N-(3-acetylphenyl)-2-[2-hydroxypropyl(methyl)amino]acetamide
CID 62334507
N-[(1S)-3-(3-acetylanilino)-3-oxo-1-phenylpropyl]benzamide
CID 2464081
N-(3-acetylphenyl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 9048960
4-(3-acetylanilino)-2-methylidene-4-oxobutanoic acid
CID 102132384
N-[2-(3-acetylanilino)-2-oxoethyl]-3-methylbutanamide
CID 112999507
N-(3-acetylphenyl)-2-[3-hydroxybutyl(methyl)amino]acetamide
CID 115666921
N'-(3-acetylphenyl)-N-[2-(dimethylamino)ethyl]propanediamide
CID 108943910

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3-acetylanilino)-2-(dimethylamino)-4-oxobutanoic acid?
The IUPAC name of (2R)-4-(3-acetylanilino)-2-(dimethylamino)-4-oxobutanoic acid (CID 2140649) is (2R)-4-(3-acetylanilino)-2-(dimethylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-(3-acetylanilino)-2-(dimethylamino)-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-(3-acetylanilino)-2-(dimethylamino)-4-oxobutanoic acid is CC(=O)c1cccc(NC(=O)C[C@H](C(=O)O)N(C)C)c1.
What is the InChIKey of (2R)-4-(3-acetylanilino)-2-(dimethylamino)-4-oxobutanoic acid?
The InChIKey is OWGSPRJHKNKDFV-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9(17)10-5-4-6-11(7-10)15-13(18)8-12(14(19)20)16(2)3/h4-7,12H,8H2,1-3H3,(H,15,18)(H,19,20)/t12-/m1/s1.
What are the key properties of (2R)-4-(3-acetylanilino)-2-(dimethylamino)-4-oxobutanoic acid?
(2R)-4-(3-acetylanilino)-2-(dimethylamino)-4-oxobutanoic acid has a molecular weight of 278.31 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3-acetylanilino)-2-(dimethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 2140649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).