methyl 2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-4-methylsulfanylbutanoate

C15H26N2O4S — CID 3241521

IUPACmethyl 2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)CNC(=O)C1CCCCC1
InChIInChI=1S/C15H26N2O4S/c1-21-15(20)12(8-9-22-2)17-13(18)10-16-14(19)11-6-4-3-5-7-11/h11-12H,3-10H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyQOLHXLXSJZBGMM-UHFFFAOYSA-N
MW330.45 g/mol
LogP1.09
Rot. Bonds8

About methyl 2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-4-methylsulfanylbutanoate

methyl 2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-4-methylsulfanylbutanoate (PubChem CID 3241521) has the molecular formula C15H26N2O4S and a molecular weight of 330.45 g/mol. Its IUPAC name is methyl 2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-4-methylsulfanylbutanoate
PubChem CID3241521
Molecular FormulaC15H26N2O4S
Molecular Weight330.45 g/mol
Exact Mass330.16
IUPAC Namemethyl 2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)CNC(=O)C1CCCCC1
InChIInChI=1S/C15H26N2O4S/c1-21-15(20)12(8-9-22-2)17-13(18)10-16-14(19)11-6-4-3-5-7-11/h11-12H,3-10H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyQOLHXLXSJZBGMM-UHFFFAOYSA-N
XLogP1.09
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-4-methylsulfanylbutanoate (CID 3241521) is methyl 2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)CNC(=O)C1CCCCC1.
What is the InChIKey of methyl 2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is QOLHXLXSJZBGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4S/c1-21-15(20)12(8-9-22-2)17-13(18)10-16-14(19)11-6-4-3-5-7-11/h11-12H,3-10H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of methyl 2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-4-methylsulfanylbutanoate?
methyl 2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 330.45 g/mol, XLogP of 1.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 3241521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).