(3R)-3-cyclohexyl-3-methyl-4-[3-methyl-2-(methylcarbamoyl)anilino]-4-oxobutanoic acid

C20H28N2O4 — CID 99773757

IUPAC(3R)-3-cyclohexyl-3-methyl-4-[3-methyl-2-(methylcarbamoyl)anilino]-4-oxobutanoic acid
SMILESCNC(=O)c1c(C)cccc1NC(=O)[C@](C)(CC(=O)O)C1CCCCC1
InChIInChI=1S/C20H28N2O4/c1-13-8-7-11-15(17(13)18(25)21-3)22-19(26)20(2,12-16(23)24)14-9-5-4-6-10-14/h7-8,11,14H,4-6,9-10,12H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)/t20-/m1/s1
InChIKeySBNPCIBPDRSCOG-HXUWFJFHSA-N
MW360.45 g/mol
LogP3.35
Rot. Bonds6

About (3R)-3-cyclohexyl-3-methyl-4-[3-methyl-2-(methylcarbamoyl)anilino]-4-oxobutanoic acid

(3R)-3-cyclohexyl-3-methyl-4-[3-methyl-2-(methylcarbamoyl)anilino]-4-oxobutanoic acid (PubChem CID 99773757) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is (3R)-3-cyclohexyl-3-methyl-4-[3-methyl-2-(methylcarbamoyl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-cyclohexyl-3-methyl-4-[3-methyl-2-(methylcarbamoyl)anilino]-4-oxobutanoic acid
PubChem CID99773757
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name(3R)-3-cyclohexyl-3-methyl-4-[3-methyl-2-(methylcarbamoyl)anilino]-4-oxobutanoic acid
SMILESCNC(=O)c1c(C)cccc1NC(=O)[C@](C)(CC(=O)O)C1CCCCC1
InChIInChI=1S/C20H28N2O4/c1-13-8-7-11-15(17(13)18(25)21-3)22-19(26)20(2,12-16(23)24)14-9-5-4-6-10-14/h7-8,11,14H,4-6,9-10,12H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)/t20-/m1/s1
InChIKeySBNPCIBPDRSCOG-HXUWFJFHSA-N
XLogP3.35
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3R)-3-cyclohexyl-3-methyl-4-[3-methyl-2-(methylcarbamoyl)anilino]-4-oxobutanoic acid with MolForge

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Related Compounds

(3S)-4-(3-acetamido-2-methylanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
CID 99773750
(3R)-3-cyclohexyl-3-methyl-4-[3-(methylcarbamoyl)anilino]-4-oxobutanoic acid
CID 99773737
3-cyclohexyl-4-(2-ethyl-6-methylanilino)-3-methyl-4-oxobutanoic acid
CID 119107584
3-cyclohexyl-4-(2,6-difluoroanilino)-3-methyl-4-oxobutanoic acid
CID 119107588
3-cyclohexyl-4-[2-(cyclopropylcarbamoyl)anilino]-3-methyl-4-oxobutanoic acid
CID 119107581
4-(3-acetamidoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
CID 119107564
3-cyclohexyl-3-methyl-4-(2-methyl-4-nitroanilino)-4-oxobutanoic acid
CID 119107589
3-cyclohexyl-4-[4-(cyclopropanecarbonylamino)anilino]-3-methyl-4-oxobutanoic acid
CID 119107600
4-(3-cyanoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
CID 119107571
(3S)-4-(5-acetamido-2-fluoroanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
CID 99773752
3-cyclohexyl-4-[4-(furan-2-carbonylamino)anilino]-3-methyl-4-oxobutanoic acid
CID 119107601
2-[6-(cyclohexylcarbamoylamino)hexanoylamino]-N,6-dimethylbenzamide
CID 86955767

Frequently Asked Questions

What is the IUPAC name of (3R)-3-cyclohexyl-3-methyl-4-[3-methyl-2-(methylcarbamoyl)anilino]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-cyclohexyl-3-methyl-4-[3-methyl-2-(methylcarbamoyl)anilino]-4-oxobutanoic acid (CID 99773757) is (3R)-3-cyclohexyl-3-methyl-4-[3-methyl-2-(methylcarbamoyl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-cyclohexyl-3-methyl-4-[3-methyl-2-(methylcarbamoyl)anilino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-cyclohexyl-3-methyl-4-[3-methyl-2-(methylcarbamoyl)anilino]-4-oxobutanoic acid is CNC(=O)c1c(C)cccc1NC(=O)[C@](C)(CC(=O)O)C1CCCCC1.
What is the InChIKey of (3R)-3-cyclohexyl-3-methyl-4-[3-methyl-2-(methylcarbamoyl)anilino]-4-oxobutanoic acid?
The InChIKey is SBNPCIBPDRSCOG-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-13-8-7-11-15(17(13)18(25)21-3)22-19(26)20(2,12-16(23)24)14-9-5-4-6-10-14/h7-8,11,14H,4-6,9-10,12H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)/t20-/m1/s1.
What are the key properties of (3R)-3-cyclohexyl-3-methyl-4-[3-methyl-2-(methylcarbamoyl)anilino]-4-oxobutanoic acid?
(3R)-3-cyclohexyl-3-methyl-4-[3-methyl-2-(methylcarbamoyl)anilino]-4-oxobutanoic acid has a molecular weight of 360.45 g/mol, XLogP of 3.35, 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-methyl-2-(methylcarbamoyl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 99773757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).