(3R)-3-cyclohexyl-3-methyl-4-[3-(methylcarbamoyl)anilino]-4-oxobutanoic acid

C19H26N2O4 — CID 99773737

IUPAC(3R)-3-cyclohexyl-3-methyl-4-[3-(methylcarbamoyl)anilino]-4-oxobutanoic acid
SMILESCNC(=O)c1cccc(NC(=O)[C@](C)(CC(=O)O)C2CCCCC2)c1
InChIInChI=1S/C19H26N2O4/c1-19(12-16(22)23,14-8-4-3-5-9-14)18(25)21-15-10-6-7-13(11-15)17(24)20-2/h6-7,10-11,14H,3-5,8-9,12H2,1-2H3,(H,20,24)(H,21,25)(H,22,23)/t19-/m1/s1
InChIKeyQBRBJROPANLCPV-LJQANCHMSA-N
MW346.43 g/mol
LogP3.05
Rot. Bonds6

About (3R)-3-cyclohexyl-3-methyl-4-[3-(methylcarbamoyl)anilino]-4-oxobutanoic acid

(3R)-3-cyclohexyl-3-methyl-4-[3-(methylcarbamoyl)anilino]-4-oxobutanoic acid (PubChem CID 99773737) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is (3R)-3-cyclohexyl-3-methyl-4-[3-(methylcarbamoyl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-cyclohexyl-3-methyl-4-[3-(methylcarbamoyl)anilino]-4-oxobutanoic acid
PubChem CID99773737
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name(3R)-3-cyclohexyl-3-methyl-4-[3-(methylcarbamoyl)anilino]-4-oxobutanoic acid
SMILESCNC(=O)c1cccc(NC(=O)[C@](C)(CC(=O)O)C2CCCCC2)c1
InChIInChI=1S/C19H26N2O4/c1-19(12-16(22)23,14-8-4-3-5-9-14)18(25)21-15-10-6-7-13(11-15)17(24)20-2/h6-7,10-11,14H,3-5,8-9,12H2,1-2H3,(H,20,24)(H,21,25)(H,22,23)/t19-/m1/s1
InChIKeyQBRBJROPANLCPV-LJQANCHMSA-N
XLogP3.05
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-acetamidoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
CID 119107564
4-(3-cyanoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
CID 119107571
3-cyclohexyl-4-[4-(cyclopropanecarbonylamino)anilino]-3-methyl-4-oxobutanoic acid
CID 119107600
3-cyclohexyl-3-methyl-4-oxo-4-[4-(prop-2-enylcarbamoyl)anilino]butanoic acid
CID 119107635
3-cyclohexyl-4-[4-(furan-2-carbonylamino)anilino]-3-methyl-4-oxobutanoic acid
CID 119107601
(3S)-4-(3-acetamido-2-methylanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
CID 99773750
3-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-methylbenzamide
CID 63678627
3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]-N-methylbenzamide
CID 134050295
(3S)-4-(5-acetamido-2-fluoroanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
CID 99773752
3-[[2-(cyclohexylamino)acetyl]amino]-N-methylbenzamide
CID 54816300
N-cyclohexyl-3-(2,2-dimethylpropanoylamino)benzamide
CID 17170559
3-cyclohexyl-4-[2-(cyclopropylcarbamoyl)anilino]-3-methyl-4-oxobutanoic acid
CID 119107581

Frequently Asked Questions

What is the IUPAC name of (3R)-3-cyclohexyl-3-methyl-4-[3-(methylcarbamoyl)anilino]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-cyclohexyl-3-methyl-4-[3-(methylcarbamoyl)anilino]-4-oxobutanoic acid (CID 99773737) is (3R)-3-cyclohexyl-3-methyl-4-[3-(methylcarbamoyl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-cyclohexyl-3-methyl-4-[3-(methylcarbamoyl)anilino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-cyclohexyl-3-methyl-4-[3-(methylcarbamoyl)anilino]-4-oxobutanoic acid is CNC(=O)c1cccc(NC(=O)[C@](C)(CC(=O)O)C2CCCCC2)c1.
What is the InChIKey of (3R)-3-cyclohexyl-3-methyl-4-[3-(methylcarbamoyl)anilino]-4-oxobutanoic acid?
The InChIKey is QBRBJROPANLCPV-LJQANCHMSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-19(12-16(22)23,14-8-4-3-5-9-14)18(25)21-15-10-6-7-13(11-15)17(24)20-2/h6-7,10-11,14H,3-5,8-9,12H2,1-2H3,(H,20,24)(H,21,25)(H,22,23)/t19-/m1/s1.
What are the key properties of (3R)-3-cyclohexyl-3-methyl-4-[3-(methylcarbamoyl)anilino]-4-oxobutanoic acid?
(3R)-3-cyclohexyl-3-methyl-4-[3-(methylcarbamoyl)anilino]-4-oxobutanoic acid has a molecular weight of 346.43 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-cyclohexyl-3-methyl-4-[3-(methylcarbamoyl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 99773737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).