methyl (2S)-3-methyl-2-[(2-methylcyclohexyl)carbamoylamino]butanoate

C14H26N2O3 — CID 16682427

IUPACmethyl (2S)-3-methyl-2-[(2-methylcyclohexyl)carbamoylamino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)NC1CCCCC1C)C(C)C
InChIInChI=1S/C14H26N2O3/c1-9(2)12(13(17)19-4)16-14(18)15-11-8-6-5-7-10(11)3/h9-12H,5-8H2,1-4H3,(H2,15,16,18)/t10?,11?,12-/m0/s1
InChIKeyUELSCIASYYVTDI-MCIGGMRASA-N
MW270.37 g/mol
LogP2.06
Rot. Bonds4

About methyl (2S)-3-methyl-2-[(2-methylcyclohexyl)carbamoylamino]butanoate

methyl (2S)-3-methyl-2-[(2-methylcyclohexyl)carbamoylamino]butanoate (PubChem CID 16682427) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[(2-methylcyclohexyl)carbamoylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[(2-methylcyclohexyl)carbamoylamino]butanoate
PubChem CID16682427
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Namemethyl (2S)-3-methyl-2-[(2-methylcyclohexyl)carbamoylamino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)NC1CCCCC1C)C(C)C
InChIInChI=1S/C14H26N2O3/c1-9(2)12(13(17)19-4)16-14(18)15-11-8-6-5-7-10(11)3/h9-12H,5-8H2,1-4H3,(H2,15,16,18)/t10?,11?,12-/m0/s1
InChIKeyUELSCIASYYVTDI-MCIGGMRASA-N
XLogP2.06
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoate
CID 944219
(S)-methyl 4-methyl-2-(4-methylpiperidine-1-carboxamido)pentanoate
CID 944347
(2S)-methyl 4-methyl-2-(2-methylpiperidine-1-carboxamido)pentanoate
CID 16682389
Methyl 1-[(cyclohexylcarbamoyl)amino]cyclohexanecarboxylate
CID 949760
methyl (2S)-2-(dicyclohexylcarbamoylamino)-3-methylbutanoate
CID 663938
(S)-4-Methyl-2-[3-(2-methyl-cyclohexyl)-ureido]-pentanoic acid methyl ester
CID 9551811
methyl N-[(cyclohexylamino)carbonyl]valinate
CID 2947013
methyl (2S)-2-(cyclohexylcarbamoylamino)propanoate
CID 946581
methyl N-(cyclohexylcarbamoyl)-D-valinate
CID 975273
methyl (2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoate
CID 1477125
N-[(2-methylcyclohexyl)carbamoyl]leucine
CID 4335343
(2R,3S)-3-methyl-2-(3-(2-methylcyclohexyl)ureido)pentanoic acid
CID 17579798

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[(2-methylcyclohexyl)carbamoylamino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[(2-methylcyclohexyl)carbamoylamino]butanoate (CID 16682427) is methyl (2S)-3-methyl-2-[(2-methylcyclohexyl)carbamoylamino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[(2-methylcyclohexyl)carbamoylamino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[(2-methylcyclohexyl)carbamoylamino]butanoate is COC(=O)[C@@H](NC(=O)NC1CCCCC1C)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[(2-methylcyclohexyl)carbamoylamino]butanoate?
The InChIKey is UELSCIASYYVTDI-MCIGGMRASA-N. The full InChI is InChI=1S/C14H26N2O3/c1-9(2)12(13(17)19-4)16-14(18)15-11-8-6-5-7-10(11)3/h9-12H,5-8H2,1-4H3,(H2,15,16,18)/t10?,11?,12-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[(2-methylcyclohexyl)carbamoylamino]butanoate?
methyl (2S)-3-methyl-2-[(2-methylcyclohexyl)carbamoylamino]butanoate has a molecular weight of 270.37 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[(2-methylcyclohexyl)carbamoylamino]butanoate is sourced from PubChem (CID 16682427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).