[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate

C18H25NO3S — CID 7229605

IUPAC[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate
SMILESCc1ccccc1SCC(=O)O[C@H](C)C(=O)NC1CCCCC1
InChIInChI=1S/C18H25NO3S/c1-13-8-6-7-11-16(13)23-12-17(20)22-14(2)18(21)19-15-9-4-3-5-10-15/h6-8,11,14-15H,3-5,9-10,12H2,1-2H3,(H,19,21)/t14-/m1/s1
InChIKeyMXFAGKLWVWMKNI-CQSZACIVSA-N
MW335.47 g/mol
LogP3.47
Rot. Bonds6

About [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate

[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate (PubChem CID 7229605) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate
PubChem CID7229605
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate
SMILESCc1ccccc1SCC(=O)O[C@H](C)C(=O)NC1CCCCC1
InChIInChI=1S/C18H25NO3S/c1-13-8-6-7-11-16(13)23-12-17(20)22-14(2)18(21)19-15-9-4-3-5-10-15/h6-8,11,14-15H,3-5,9-10,12H2,1-2H3,(H,19,21)/t14-/m1/s1
InChIKeyMXFAGKLWVWMKNI-CQSZACIVSA-N
XLogP3.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate
CID 55326912
[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate
CID 2571153
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-methylphenyl)sulfanylacetate
CID 7229618
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132145
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7597323
(2S)-N-cyclooctyl-2-(2-methylphenoxy)propanamide
CID 94842700
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate
CID 9385373
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7242381
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate
CID 7229608
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977380
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate
CID 8979821
[1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate
CID 42902121

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate?
The IUPAC name of [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate (CID 7229605) is [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate?
The canonical SMILES for [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate is Cc1ccccc1SCC(=O)O[C@H](C)C(=O)NC1CCCCC1.
What is the InChIKey of [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate?
The InChIKey is MXFAGKLWVWMKNI-CQSZACIVSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-13-8-6-7-11-16(13)23-12-17(20)22-14(2)18(21)19-15-9-4-3-5-10-15/h6-8,11,14-15H,3-5,9-10,12H2,1-2H3,(H,19,21)/t14-/m1/s1.
What are the key properties of [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate?
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate has a molecular weight of 335.47 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 7229605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).