methyl 2-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]amino]-4-methylsulfanylbutanoate

C19H34N2O4S — CID 3236479

IUPACmethyl 2-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)C(NC(=O)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C19H34N2O4S/c1-12(2)16(21-17(22)14-8-6-13(3)7-9-14)18(23)20-15(10-11-26-5)19(24)25-4/h12-16H,6-11H2,1-5H3,(H,20,23)(H,21,22)
InChIKeyHTSWWJFXGODIMJ-UHFFFAOYSA-N
MW386.56 g/mol
LogP2.36
Rot. Bonds9

About methyl 2-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]amino]-4-methylsulfanylbutanoate

methyl 2-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 3236479) has the molecular formula C19H34N2O4S and a molecular weight of 386.56 g/mol. Its IUPAC name is methyl 2-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]amino]-4-methylsulfanylbutanoate
PubChem CID3236479
Molecular FormulaC19H34N2O4S
Molecular Weight386.56 g/mol
Exact Mass386.22
IUPAC Namemethyl 2-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)C(NC(=O)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C19H34N2O4S/c1-12(2)16(21-17(22)14-8-6-13(3)7-9-14)18(23)20-15(10-11-26-5)19(24)25-4/h12-16H,6-11H2,1-5H3,(H,20,23)(H,21,22)
InChIKeyHTSWWJFXGODIMJ-UHFFFAOYSA-N
XLogP2.36
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

N-[(4-methylcyclohexyl)carbonyl]methionine
CID 3240084
methyl N-[(4-methylcyclohexyl)carbonyl]isoleucylvalinate
CID 3242508
ethyl N-[(4-methylcyclohexyl)carbonyl]isoleucylglycinate
CID 3245408
methyl N-[(4-methylcyclohexyl)carbonyl]isoleucylmethioninate
CID 9551521
N-{[trans-4-({[1-(tert-butoxycarbonyl)-L-prolyl]amino}methyl)cyclohexyl]carbonyl}-L-methionine
CID 16404004
methyl N-(cyclohexylcarbonyl)glycylmethioninate
CID 3241521
4-methyl-N-[4-methylsulfanyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]cyclohexane-1-carboxamide
CID 3238919
(S)-4-(methylthio)-2-((1S,4S)-4-(((S)-pyrrolidine-2-carboxamido)methyl)cyclohexanecarboxamido)butanoic acid hydrochloride
CID 24747900
methyl N-[(4-methylcyclohexyl)carbonyl]leucylvalinate
CID 9550205
Methyl 2-{2-[(4-hexylcyclohexyl)formamido]-4-(methylsulfanyl)butanamido}-3-methylbutanoate
CID 9551522
methyl N-[(4-methylcyclohexyl)carbonyl]valylvalinate
CID 16188547
tert-butyl (2R)-2-(cyclohexanecarbonylamino)-3-methylsulfanylpropanoate
CID 145983906

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]amino]-4-methylsulfanylbutanoate (CID 3236479) is methyl 2-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]amino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)C(NC(=O)C1CCC(C)CC1)C(C)C.
What is the InChIKey of methyl 2-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is HTSWWJFXGODIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O4S/c1-12(2)16(21-17(22)14-8-6-13(3)7-9-14)18(23)20-15(10-11-26-5)19(24)25-4/h12-16H,6-11H2,1-5H3,(H,20,23)(H,21,22).
What are the key properties of methyl 2-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]amino]-4-methylsulfanylbutanoate?
methyl 2-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 386.56 g/mol, XLogP of 2.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 3236479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).