(2R)-4-(2,6-dimethylanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid

C16H24N2O3 — CID 40649608

IUPAC(2R)-4-(2,6-dimethylanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid
SMILESCc1cccc(C)c1NC(=O)C[C@@H](NCC(C)C)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-10(2)9-17-13(16(20)21)8-14(19)18-15-11(3)6-5-7-12(15)4/h5-7,10,13,17H,8-9H2,1-4H3,(H,18,19)(H,20,21)/t13-/m1/s1
InChIKeyFGPGBYCJLMLCAT-CYBMUJFWSA-N
MW292.38 g/mol
LogP2.33
Rot. Bonds7

About (2R)-4-(2,6-dimethylanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid

(2R)-4-(2,6-dimethylanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid (PubChem CID 40649608) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is (2R)-4-(2,6-dimethylanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-(2,6-dimethylanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid
PubChem CID40649608
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name(2R)-4-(2,6-dimethylanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid
SMILESCc1cccc(C)c1NC(=O)C[C@@H](NCC(C)C)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-10(2)9-17-13(16(20)21)8-14(19)18-15-11(3)6-5-7-12(15)4/h5-7,10,13,17H,8-9H2,1-4H3,(H,18,19)(H,20,21)/t13-/m1/s1
InChIKeyFGPGBYCJLMLCAT-CYBMUJFWSA-N
XLogP2.33
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-(2,3-dichloroanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid
CID 40609007
5-(2,6-dimethylanilino)-3-methyl-5-oxopentanoic acid
CID 62964697
(2R)-4-(2-ethyl-6-methylanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 7591665
(2R)-2-(dimethylamino)-4-(2,6-dimethylanilino)-4-oxobutanoic acid
CID 748979
2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 43467206
2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468395
(2S)-2,4-bis(2-methylpropylamino)-4-oxobutanoic acid
CID 2211191
(3S)-N-(2,6-dimethylphenyl)-3-pyridin-1-ium-1-ylbutanamide bromide
CID 155102869
N-(2,6-dimethylphenyl)-3-(propan-2-ylamino)propanamide
CID 54924858
2-(butan-2-ylamino)-N-(2,6-dimethylphenyl)acetamide
CID 21430532
N-(2,6-dimethylphenyl)-2-[[(2S)-1-thiophen-3-ylpropan-2-yl]amino]acetamide
CID 97229162
(2R)-4-amino-2-[(2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825937

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2,6-dimethylanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid?
The IUPAC name of (2R)-4-(2,6-dimethylanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid (CID 40649608) is (2R)-4-(2,6-dimethylanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-(2,6-dimethylanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-(2,6-dimethylanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid is Cc1cccc(C)c1NC(=O)C[C@@H](NCC(C)C)C(=O)O.
What is the InChIKey of (2R)-4-(2,6-dimethylanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid?
The InChIKey is FGPGBYCJLMLCAT-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-10(2)9-17-13(16(20)21)8-14(19)18-15-11(3)6-5-7-12(15)4/h5-7,10,13,17H,8-9H2,1-4H3,(H,18,19)(H,20,21)/t13-/m1/s1.
What are the key properties of (2R)-4-(2,6-dimethylanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid?
(2R)-4-(2,6-dimethylanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2,6-dimethylanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid is sourced from PubChem (CID 40649608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).