[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate

C16H21NO3S — CID 7806696

IUPAC[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
SMILESC[C@H](Sc1ccccc1)C(=O)OCC(=O)NC1CCCC1
InChIInChI=1S/C16H21NO3S/c1-12(21-14-9-3-2-4-10-14)16(19)20-11-15(18)17-13-7-5-6-8-13/h2-4,9-10,12-13H,5-8,11H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyORJPIUSPJQWWNZ-LBPRGKRZSA-N
MW307.41 g/mol
LogP2.77
Rot. Bonds6

About [2-(cyclopentylamino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate

[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate (PubChem CID 7806696) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is [2-(cyclopentylamino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
PubChem CID7806696
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
SMILESC[C@H](Sc1ccccc1)C(=O)OCC(=O)NC1CCCC1
InChIInChI=1S/C16H21NO3S/c1-12(21-14-9-3-2-4-10-14)16(19)20-11-15(18)17-13-7-5-6-8-13/h2-4,9-10,12-13H,5-8,11H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyORJPIUSPJQWWNZ-LBPRGKRZSA-N
XLogP2.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806670
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate
CID 8979821
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806797
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 7842805
(2-benzamido-2-oxoethyl) (2S)-2-phenylsulfanylpropanoate
CID 7806485
[2-(1-adamantylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806621
[2-(cyclopentylamino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7233313
[2-(cyclopentylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 3434863
[2-(cyclopropylamino)-2-oxoethyl] (2S)-2-phenoxypropanoate
CID 8791431
[2-(2,6-difluoroanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806658
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806692
[2-(cyclohexylamino)-2-oxoethyl] 4-phenylsulfanylbutanoate
CID 86932164

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
The IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate (CID 7806696) is [2-(cyclopentylamino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate.
What is the SMILES notation for [2-(cyclopentylamino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
The canonical SMILES for [2-(cyclopentylamino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate is C[C@H](Sc1ccccc1)C(=O)OCC(=O)NC1CCCC1.
What is the InChIKey of [2-(cyclopentylamino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
The InChIKey is ORJPIUSPJQWWNZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-12(21-14-9-3-2-4-10-14)16(19)20-11-15(18)17-13-7-5-6-8-13/h2-4,9-10,12-13H,5-8,11H2,1H3,(H,17,18)/t12-/m0/s1.
What are the key properties of [2-(cyclopentylamino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate has a molecular weight of 307.41 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylamino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate is sourced from PubChem (CID 7806696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).