methyl 2-[2-[[(1R,2R)-2-aminocycloheptanecarbonyl]amino]ethylsulfanyl]acetate

C13H24N2O3S — CID 100632064

IUPACmethyl 2-[2-[[(1R,2R)-2-aminocycloheptanecarbonyl]amino]ethylsulfanyl]acetate
SMILESCOC(=O)CSCCNC(=O)[C@@H]1CCCCC[C@H]1N
InChIInChI=1S/C13H24N2O3S/c1-18-12(16)9-19-8-7-15-13(17)10-5-3-2-4-6-11(10)14/h10-11H,2-9,14H2,1H3,(H,15,17)/t10-,11-/m1/s1
InChIKeyJJDAFLGYHMPRHW-GHMZBOCLSA-N
MW288.41 g/mol
LogP0.92
Rot. Bonds6

About methyl 2-[2-[[(1R,2R)-2-aminocycloheptanecarbonyl]amino]ethylsulfanyl]acetate

methyl 2-[2-[[(1R,2R)-2-aminocycloheptanecarbonyl]amino]ethylsulfanyl]acetate (PubChem CID 100632064) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is methyl 2-[2-[[(1R,2R)-2-aminocycloheptanecarbonyl]amino]ethylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[(1R,2R)-2-aminocycloheptanecarbonyl]amino]ethylsulfanyl]acetate
PubChem CID100632064
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Namemethyl 2-[2-[[(1R,2R)-2-aminocycloheptanecarbonyl]amino]ethylsulfanyl]acetate
SMILESCOC(=O)CSCCNC(=O)[C@@H]1CCCCC[C@H]1N
InChIInChI=1S/C13H24N2O3S/c1-18-12(16)9-19-8-7-15-13(17)10-5-3-2-4-6-11(10)14/h10-11H,2-9,14H2,1H3,(H,15,17)/t10-,11-/m1/s1
InChIKeyJJDAFLGYHMPRHW-GHMZBOCLSA-N
XLogP0.92
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[(1R,2R)-2-aminocycloheptanecarbonyl]amino]ethylsulfanyl]acetate?
The IUPAC name of methyl 2-[2-[[(1R,2R)-2-aminocycloheptanecarbonyl]amino]ethylsulfanyl]acetate (CID 100632064) is methyl 2-[2-[[(1R,2R)-2-aminocycloheptanecarbonyl]amino]ethylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[2-[[(1R,2R)-2-aminocycloheptanecarbonyl]amino]ethylsulfanyl]acetate?
The canonical SMILES for methyl 2-[2-[[(1R,2R)-2-aminocycloheptanecarbonyl]amino]ethylsulfanyl]acetate is COC(=O)CSCCNC(=O)[C@@H]1CCCCC[C@H]1N.
What is the InChIKey of methyl 2-[2-[[(1R,2R)-2-aminocycloheptanecarbonyl]amino]ethylsulfanyl]acetate?
The InChIKey is JJDAFLGYHMPRHW-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-18-12(16)9-19-8-7-15-13(17)10-5-3-2-4-6-11(10)14/h10-11H,2-9,14H2,1H3,(H,15,17)/t10-,11-/m1/s1.
What are the key properties of methyl 2-[2-[[(1R,2R)-2-aminocycloheptanecarbonyl]amino]ethylsulfanyl]acetate?
methyl 2-[2-[[(1R,2R)-2-aminocycloheptanecarbonyl]amino]ethylsulfanyl]acetate has a molecular weight of 288.41 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[(1R,2R)-2-aminocycloheptanecarbonyl]amino]ethylsulfanyl]acetate is sourced from PubChem (CID 100632064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).