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

C14H20N2O3 — CID 748979

IUPAC(2R)-2-(dimethylamino)-4-(2,6-dimethylanilino)-4-oxobutanoic acid
SMILESCc1cccc(C)c1NC(=O)C[C@H](C(=O)O)N(C)C
InChIInChI=1S/C14H20N2O3/c1-9-6-5-7-10(2)13(9)15-12(17)8-11(14(18)19)16(3)4/h5-7,11H,8H2,1-4H3,(H,15,17)(H,18,19)/t11-/m1/s1
InChIKeyUHXBSZUXPNWCIB-LLVKDONJSA-N
MW264.32 g/mol
LogP1.65
Rot. Bonds5

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

(2R)-2-(dimethylamino)-4-(2,6-dimethylanilino)-4-oxobutanoic acid (PubChem CID 748979) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2R)-2-(dimethylamino)-4-(2,6-dimethylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-(dimethylamino)-4-(2,6-dimethylanilino)-4-oxobutanoic acid
PubChem CID748979
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name(2R)-2-(dimethylamino)-4-(2,6-dimethylanilino)-4-oxobutanoic acid
SMILESCc1cccc(C)c1NC(=O)C[C@H](C(=O)O)N(C)C
InChIInChI=1S/C14H20N2O3/c1-9-6-5-7-10(2)13(9)15-12(17)8-11(14(18)19)16(3)4/h5-7,11H,8H2,1-4H3,(H,15,17)(H,18,19)/t11-/m1/s1
InChIKeyUHXBSZUXPNWCIB-LLVKDONJSA-N
XLogP1.65
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2,6-dimethylanilino)-3-methyl-5-oxopentanoic acid
CID 62964697
(2R)-4-(2,6-dimethylanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid
CID 40649608
(2R)-4-(3-acetylanilino)-2-(dimethylamino)-4-oxobutanoic acid
CID 2140649
2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 43467206
(2R)-4-(2,6-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate
CID 6936481
(3S)-N-(2,6-dimethylphenyl)-3-pyridin-1-ium-1-ylbutanamide bromide
CID 155102869
3-hydroxy-N-(2-hydroxy-6-methylphenyl)-3-phenylpropanamide
CID 110009743
4-(2,6-dimethylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate
CID 4671023
2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468395
2-[(2-chloro-6-methylphenyl)carbamoyl-methylamino]butanoic acid
CID 66253516
(3R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-phenylbutanamide
CID 9437869
N-(2,6-dimethylphenyl)-3-hydroxypropanamide
CID 82112001

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(dimethylamino)-4-(2,6-dimethylanilino)-4-oxobutanoic acid?
The IUPAC name of (2R)-2-(dimethylamino)-4-(2,6-dimethylanilino)-4-oxobutanoic acid (CID 748979) is (2R)-2-(dimethylamino)-4-(2,6-dimethylanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-(dimethylamino)-4-(2,6-dimethylanilino)-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-(dimethylamino)-4-(2,6-dimethylanilino)-4-oxobutanoic acid is Cc1cccc(C)c1NC(=O)C[C@H](C(=O)O)N(C)C.
What is the InChIKey of (2R)-2-(dimethylamino)-4-(2,6-dimethylanilino)-4-oxobutanoic acid?
The InChIKey is UHXBSZUXPNWCIB-LLVKDONJSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9-6-5-7-10(2)13(9)15-12(17)8-11(14(18)19)16(3)4/h5-7,11H,8H2,1-4H3,(H,15,17)(H,18,19)/t11-/m1/s1.
What are the key properties of (2R)-2-(dimethylamino)-4-(2,6-dimethylanilino)-4-oxobutanoic acid?
(2R)-2-(dimethylamino)-4-(2,6-dimethylanilino)-4-oxobutanoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(dimethylamino)-4-(2,6-dimethylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 748979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).