methyl 2-[[4-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-4-oxobutanoyl]amino]acetate

C15H26N2O4 — CID 7299825

IUPACmethyl 2-[[4-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-4-oxobutanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)CCC(=O)N[C@H]1CCC[C@@H](C)[C@@H]1C
InChIInChI=1S/C15H26N2O4/c1-10-5-4-6-12(11(10)2)17-14(19)8-7-13(18)16-9-15(20)21-3/h10-12H,4-9H2,1-3H3,(H,16,18)(H,17,19)/t10-,11+,12+/m1/s1
InChIKeyOKHUZOIMEIFBIX-WOPDTQHZSA-N
MW298.38 g/mol
LogP1.00
Rot. Bonds6

About methyl 2-[[4-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-4-oxobutanoyl]amino]acetate

methyl 2-[[4-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-4-oxobutanoyl]amino]acetate (PubChem CID 7299825) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is methyl 2-[[4-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-4-oxobutanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-4-oxobutanoyl]amino]acetate
PubChem CID7299825
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Namemethyl 2-[[4-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-4-oxobutanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)CCC(=O)N[C@H]1CCC[C@@H](C)[C@@H]1C
InChIInChI=1S/C15H26N2O4/c1-10-5-4-6-12(11(10)2)17-14(19)8-7-13(18)16-9-15(20)21-3/h10-12H,4-9H2,1-3H3,(H,16,18)(H,17,19)/t10-,11+,12+/m1/s1
InChIKeyOKHUZOIMEIFBIX-WOPDTQHZSA-N
XLogP1.00
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[4-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-4-oxobutanoyl]amino]acetate with MolForge

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Related Compounds

tert-butyl 4-[(2,3-dimethylcyclohexyl)amino]-4-oxobutanoate
CID 106706973
methyl N-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]carbamate
CID 47303429
5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5-oxopentanoic acid
CID 7317755
N-[3-(diethylamino)propyl]-N'-[(1R,2S,3S)-2,3-dimethylcyclohexyl]butanediamide
CID 11896621
N-(2,3-dimethylcyclohexyl)tridecanamide
CID 57307251
N'-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-N-[(4-fluorophenyl)methyl]butanediamide
CID 40640694
methyl 3-[(2,3-dimethylcyclohexyl)amino]propanoate
CID 43242623
N-(2,3-dimethylcyclohexyl)-2-(propan-2-ylamino)acetamide
CID 60648714
N-(2,3-dimethylcyclohexyl)decanamide;ethane
CID 143436811
N-(2,3-dimethylcyclohexyl)-4-oxo-4-phenylbutanamide
CID 51165973
ethyl 4-[(2,3-dimethylcyclopentyl)amino]-4-oxobutanoate
CID 64907131
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 51671096

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-4-oxobutanoyl]amino]acetate?
The IUPAC name of methyl 2-[[4-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-4-oxobutanoyl]amino]acetate (CID 7299825) is methyl 2-[[4-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-4-oxobutanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-4-oxobutanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-4-oxobutanoyl]amino]acetate is COC(=O)CNC(=O)CCC(=O)N[C@H]1CCC[C@@H](C)[C@@H]1C.
What is the InChIKey of methyl 2-[[4-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-4-oxobutanoyl]amino]acetate?
The InChIKey is OKHUZOIMEIFBIX-WOPDTQHZSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-10-5-4-6-12(11(10)2)17-14(19)8-7-13(18)16-9-15(20)21-3/h10-12H,4-9H2,1-3H3,(H,16,18)(H,17,19)/t10-,11+,12+/m1/s1.
What are the key properties of methyl 2-[[4-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-4-oxobutanoyl]amino]acetate?
methyl 2-[[4-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-4-oxobutanoyl]amino]acetate has a molecular weight of 298.38 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-4-oxobutanoyl]amino]acetate is sourced from PubChem (CID 7299825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).