[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate

C19H27NO3S — CID 8979821

IUPAC[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate
SMILESC[C@H](Sc1ccccc1)C(=O)O[C@H](C)C(=O)NC1CCCCCC1
InChIInChI=1S/C19H27NO3S/c1-14(18(21)20-16-10-6-3-4-7-11-16)23-19(22)15(2)24-17-12-8-5-9-13-17/h5,8-9,12-16H,3-4,6-7,10-11H2,1-2H3,(H,20,21)/t14-,15+/m1/s1
InChIKeyCRCOELKXRCJVBV-CABCVRRESA-N
MW349.50 g/mol
LogP3.94
Rot. Bonds6

About [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate

[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate (PubChem CID 8979821) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate
PubChem CID8979821
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Name[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate
SMILESC[C@H](Sc1ccccc1)C(=O)O[C@H](C)C(=O)NC1CCCCCC1
InChIInChI=1S/C19H27NO3S/c1-14(18(21)20-16-10-6-3-4-7-11-16)23-19(22)15(2)24-17-12-8-5-9-13-17/h5,8-9,12-16H,3-4,6-7,10-11H2,1-2H3,(H,20,21)/t14-,15+/m1/s1
InChIKeyCRCOELKXRCJVBV-CABCVRRESA-N
XLogP3.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfanylpropanoate
CID 29328450
[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806696
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2R)-2-phenyl-2-phenylsulfanylacetate
CID 8821241
[1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate
CID 42902121
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 40730891
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-hydroxy-2-phenylacetate
CID 7821719
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-hydroxy-2-phenylacetate
CID 7821721
[2-(cyclopropylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806670
(2R)-N-cycloheptyl-2-phenoxypropanamide
CID 669971
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 8954502
N-cyclohexyl-2-(4-hydroxyphenyl)sulfanylpropanamide
CID 47262934
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981946

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate?
The IUPAC name of [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate (CID 8979821) is [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate.
What is the SMILES notation for [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate?
The canonical SMILES for [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate is C[C@H](Sc1ccccc1)C(=O)O[C@H](C)C(=O)NC1CCCCCC1.
What is the InChIKey of [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate?
The InChIKey is CRCOELKXRCJVBV-CABCVRRESA-N. The full InChI is InChI=1S/C19H27NO3S/c1-14(18(21)20-16-10-6-3-4-7-11-16)23-19(22)15(2)24-17-12-8-5-9-13-17/h5,8-9,12-16H,3-4,6-7,10-11H2,1-2H3,(H,20,21)/t14-,15+/m1/s1.
What are the key properties of [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate?
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate has a molecular weight of 349.50 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate is sourced from PubChem (CID 8979821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).