(3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid

C16H21NO4 — CID 910807

IUPAC(3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid
SMILESCc1ccc(NC(=O)[C@H](CC(=O)O)[C@@H]2CCCO2)c(C)c1
InChIInChI=1S/C16H21NO4/c1-10-5-6-13(11(2)8-10)17-16(20)12(9-15(18)19)14-4-3-7-21-14/h5-6,8,12,14H,3-4,7,9H2,1-2H3,(H,17,20)(H,18,19)/t12-,14+/m1/s1
InChIKeyLAZSVNWGHQPGDI-OCCSQVGLSA-N
MW291.35 g/mol
LogP2.51
Rot. Bonds5

About (3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid

(3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid (PubChem CID 910807) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid.

Molecular Properties

Compound Name(3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid
PubChem CID910807
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid
SMILESCc1ccc(NC(=O)[C@H](CC(=O)O)[C@@H]2CCCO2)c(C)c1
InChIInChI=1S/C16H21NO4/c1-10-5-6-13(11(2)8-10)17-16(20)12(9-15(18)19)14-4-3-7-21-14/h5-6,8,12,14H,3-4,7,9H2,1-2H3,(H,17,20)(H,18,19)/t12-,14+/m1/s1
InChIKeyLAZSVNWGHQPGDI-OCCSQVGLSA-N
XLogP2.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid with MolForge

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Related Compounds

(3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoate
CID 7093117
(3R)-4-anilino-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid
CID 744803
1-(2,4-dimethylphenyl)-3-(oxolan-2-ylmethyl)urea
CID 6467733
(2S)-4-(4-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoic acid
CID 791020
3-[(2,4-dimethylphenyl)carbamoylamino]butanoic acid
CID 61187279
4-(3-chloro-2-methylanilino)-4-oxo-3-(oxolan-2-yl)butanoate
CID 4226337
(2R)-4-(2,4-dimethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate
CID 6937047
(2S)-2-acetamido-2-cyclopentyl-N-(2,4-dimethylphenyl)acetamide
CID 51562307
1-(2,5-dimethylphenyl)-3-(oxolan-2-yl)urea
CID 110706691
N-(2,5-dimethylphenyl)-2-(oxolan-2-yl)acetamide
CID 47209144
N-(2-methylphenyl)-2-[1-(oxolan-2-yl)ethylamino]propanamide
CID 75504701
2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 55541524

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid?
The IUPAC name of (3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid (CID 910807) is (3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid.
What is the SMILES notation for (3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid?
The canonical SMILES for (3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid is Cc1ccc(NC(=O)[C@H](CC(=O)O)[C@@H]2CCCO2)c(C)c1.
What is the InChIKey of (3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid?
The InChIKey is LAZSVNWGHQPGDI-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H21NO4/c1-10-5-6-13(11(2)8-10)17-16(20)12(9-15(18)19)14-4-3-7-21-14/h5-6,8,12,14H,3-4,7,9H2,1-2H3,(H,17,20)(H,18,19)/t12-,14+/m1/s1.
What are the key properties of (3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid?
(3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid is sourced from PubChem (CID 910807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).