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

C18H25NO4S — CID 129419234

IUPAC[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESC[C@H](OC(=O)CCC(=O)c1cccs1)C(=O)N[C@@H]1CCCC[C@H]1C
InChIInChI=1S/C18H25NO4S/c1-12-6-3-4-7-14(12)19-18(22)13(2)23-17(21)10-9-15(20)16-8-5-11-24-16/h5,8,11-14H,3-4,6-7,9-10H2,1-2H3,(H,19,22)/t12-,13+,14-/m1/s1
InChIKeyKIADVRUCHCKQLR-HZSPNIEDSA-N
MW351.47 g/mol
LogP3.34
Rot. Bonds7

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

[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 129419234) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID129419234
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Name[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESC[C@H](OC(=O)CCC(=O)c1cccs1)C(=O)N[C@@H]1CCCC[C@H]1C
InChIInChI=1S/C18H25NO4S/c1-12-6-3-4-7-14(12)19-18(22)13(2)23-17(21)10-9-15(20)16-8-5-11-24-16/h5,8,11-14H,3-4,6-7,9-10H2,1-2H3,(H,19,22)/t12-,13+,14-/m1/s1
InChIKeyKIADVRUCHCKQLR-HZSPNIEDSA-N
XLogP3.34
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(thiophene-2-carbonylamino)acetate
CID 8662347
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7583602
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2419996
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783269
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7799576
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7781384
[(2S)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 124772162
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 8613214
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 24979821
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7799888
[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
CID 41296919
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 55368809

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate (CID 129419234) is [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate is C[C@H](OC(=O)CCC(=O)c1cccs1)C(=O)N[C@@H]1CCCC[C@H]1C.
What is the InChIKey of [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is KIADVRUCHCKQLR-HZSPNIEDSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-12-6-3-4-7-14(12)19-18(22)13(2)23-17(21)10-9-15(20)16-8-5-11-24-16/h5,8,11-14H,3-4,6-7,9-10H2,1-2H3,(H,19,22)/t12-,13+,14-/m1/s1.
What are the key properties of [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate?
[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 351.47 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 129419234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).