(2R)-4-(2-ethyl-6-methylanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid

C15H22N2O4 — CID 7591665

IUPAC(2R)-4-(2-ethyl-6-methylanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
SMILESCCc1cccc(C)c1NC(=O)C[C@@H](NCCO)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-3-11-6-4-5-10(2)14(11)17-13(19)9-12(15(20)21)16-7-8-18/h4-6,12,16,18H,3,7-9H2,1-2H3,(H,17,19)(H,20,21)/t12-/m1/s1
InChIKeyFBZBMWVVMQEBCR-GFCCVEGCSA-N
MW294.35 g/mol
LogP0.92
Rot. Bonds8

About (2R)-4-(2-ethyl-6-methylanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid

(2R)-4-(2-ethyl-6-methylanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid (PubChem CID 7591665) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2R)-4-(2-ethyl-6-methylanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-(2-ethyl-6-methylanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
PubChem CID7591665
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(2R)-4-(2-ethyl-6-methylanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
SMILESCCc1cccc(C)c1NC(=O)C[C@@H](NCCO)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-3-11-6-4-5-10(2)14(11)17-13(19)9-12(15(20)21)16-7-8-18/h4-6,12,16,18H,3,7-9H2,1-2H3,(H,17,19)(H,20,21)/t12-/m1/s1
InChIKeyFBZBMWVVMQEBCR-GFCCVEGCSA-N
XLogP0.92
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-(2,6-dimethylanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid
CID 40649608
(2S,3S)-2-[[2-(2-ethyl-6-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099909
(2S)-4-amino-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716068
N,N'-bis(2-ethyl-6-methylphenyl)oxamide
CID 3725747
N-(2-ethyl-6-methylphenyl)-2-(2-hydroxyethoxy)acetamide
CID 110678275
N-(2-ethyl-6-methylphenyl)-4-oxopentanamide
CID 11839711
N-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-2-phenylacetamide
CID 112997001
N-(2,6-dimethylphenyl)-2-(2-ethyl-6-methylanilino)acetamide
CID 33004349
2-[[2-(2-ethyl-6-methylanilino)-2-oxoethyl]amino]-2-phenylacetamide
CID 138015522
N'-(2-ethyl-6-methylphenyl)butanediamide
CID 82041304
(2R)-2-(2-hydroxyethylamino)-4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 27305991
N-(2-ethyl-6-methylphenyl)-2-thiophen-3-ylacetamide
CID 2603904

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2-ethyl-6-methylanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid?
The IUPAC name of (2R)-4-(2-ethyl-6-methylanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid (CID 7591665) is (2R)-4-(2-ethyl-6-methylanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-(2-ethyl-6-methylanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-(2-ethyl-6-methylanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid is CCc1cccc(C)c1NC(=O)C[C@@H](NCCO)C(=O)O.
What is the InChIKey of (2R)-4-(2-ethyl-6-methylanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid?
The InChIKey is FBZBMWVVMQEBCR-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-3-11-6-4-5-10(2)14(11)17-13(19)9-12(15(20)21)16-7-8-18/h4-6,12,16,18H,3,7-9H2,1-2H3,(H,17,19)(H,20,21)/t12-/m1/s1.
What are the key properties of (2R)-4-(2-ethyl-6-methylanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid?
(2R)-4-(2-ethyl-6-methylanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid has a molecular weight of 294.35 g/mol, XLogP of 0.92, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2-ethyl-6-methylanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 7591665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).