[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

C17H23NO4S — CID 2419996

IUPAC[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C17H23NO4S/c1-12-5-2-3-6-13(12)18-16(20)11-22-17(21)9-8-14(19)15-7-4-10-23-15/h4,7,10,12-13H,2-3,5-6,8-9,11H2,1H3,(H,18,20)/t12-,13+/m1/s1
InChIKeySVFPSMSZSNQDQZ-OLZOCXBDSA-N
MW337.44 g/mol
LogP2.95
Rot. Bonds7

About [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 2419996) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID2419996
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C17H23NO4S/c1-12-5-2-3-6-13(12)18-16(20)11-22-17(21)9-8-14(19)15-7-4-10-23-15/h4,7,10,12-13H,2-3,5-6,8-9,11H2,1H3,(H,18,20)/t12-,13+/m1/s1
InChIKeySVFPSMSZSNQDQZ-OLZOCXBDSA-N
XLogP2.95
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate with MolForge

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Related Compounds

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238075
[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
CID 129419234
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697684
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306420
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate
CID 55555855
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8649414
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8649411
[2-oxo-2-[2-[[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxyacetyl]amino]ethylamino]ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 16540287
N-[2-(aminomethyl)cyclohexyl]-4-oxo-4-thiophen-2-ylbutanamide;hydrochloride
CID 119609161
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 9414507
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 3889339
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 7840542

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 2419996) is [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)CCC(=O)c1cccs1.
What is the InChIKey of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is SVFPSMSZSNQDQZ-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-12-5-2-3-6-13(12)18-16(20)11-22-17(21)9-8-14(19)15-7-4-10-23-15/h4,7,10,12-13H,2-3,5-6,8-9,11H2,1H3,(H,18,20)/t12-,13+/m1/s1.
What are the key properties of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 337.44 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 2419996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).