[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate

C22H33NO5S — CID 9385373

IUPAC[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate
SMILESCOc1cc(C)c(CSCC(=O)O[C@@H](C)C(=O)NC2CCCCCC2)cc1OC
InChIInChI=1S/C22H33NO5S/c1-15-11-19(26-3)20(27-4)12-17(15)13-29-14-21(24)28-16(2)22(25)23-18-9-7-5-6-8-10-18/h11-12,16,18H,5-10,13-14H2,1-4H3,(H,23,25)/t16-/m0/s1
InChIKeyMWBLMZZCTMQGAH-INIZCTEOSA-N
MW423.58 g/mol
LogP4.02
Rot. Bonds9

About [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate

[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate (PubChem CID 9385373) has the molecular formula C22H33NO5S and a molecular weight of 423.58 g/mol. Its IUPAC name is [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Name[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate
PubChem CID9385373
Molecular FormulaC22H33NO5S
Molecular Weight423.58 g/mol
Exact Mass423.21
IUPAC Name[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate
SMILESCOc1cc(C)c(CSCC(=O)O[C@@H](C)C(=O)NC2CCCCCC2)cc1OC
InChIInChI=1S/C22H33NO5S/c1-15-11-19(26-3)20(27-4)12-17(15)13-29-14-21(24)28-16(2)22(25)23-18-9-7-5-6-8-10-18/h11-12,16,18H,5-10,13-14H2,1-4H3,(H,23,25)/t16-/m0/s1
InChIKeyMWBLMZZCTMQGAH-INIZCTEOSA-N
XLogP4.02
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate with MolForge

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Related Compounds

N-cyclopentyl-2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetamide
CID 9408968
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(2-bromo-4,5-dimethoxyphenyl)acetate
CID 43032148
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate
CID 9385372
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 7706439
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate
CID 7229605
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667306
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667346
[1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate
CID 42900696
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8019249
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251900
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773294
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013712

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate?
The IUPAC name of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate (CID 9385373) is [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate.
What is the SMILES notation for [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate?
The canonical SMILES for [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate is COc1cc(C)c(CSCC(=O)O[C@@H](C)C(=O)NC2CCCCCC2)cc1OC.
What is the InChIKey of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate?
The InChIKey is MWBLMZZCTMQGAH-INIZCTEOSA-N. The full InChI is InChI=1S/C22H33NO5S/c1-15-11-19(26-3)20(27-4)12-17(15)13-29-14-21(24)28-16(2)22(25)23-18-9-7-5-6-8-10-18/h11-12,16,18H,5-10,13-14H2,1-4H3,(H,23,25)/t16-/m0/s1.
What are the key properties of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate?
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate has a molecular weight of 423.58 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate is sourced from PubChem (CID 9385373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).