methyl 3-(cyclopentylmethylsulfanyl)-2-(ethylamino)propanoate

C12H23NO2S — CID 63120085

IUPACmethyl 3-(cyclopentylmethylsulfanyl)-2-(ethylamino)propanoate
SMILESCCNC(CSCC1CCCC1)C(=O)OC
InChIInChI=1S/C12H23NO2S/c1-3-13-11(12(14)15-2)9-16-8-10-6-4-5-7-10/h10-11,13H,3-9H2,1-2H3
InChIKeyLWOKEEAMZCMWDM-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.06
Rot. Bonds7

About methyl 3-(cyclopentylmethylsulfanyl)-2-(ethylamino)propanoate

methyl 3-(cyclopentylmethylsulfanyl)-2-(ethylamino)propanoate (PubChem CID 63120085) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is methyl 3-(cyclopentylmethylsulfanyl)-2-(ethylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(cyclopentylmethylsulfanyl)-2-(ethylamino)propanoate
PubChem CID63120085
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Namemethyl 3-(cyclopentylmethylsulfanyl)-2-(ethylamino)propanoate
SMILESCCNC(CSCC1CCCC1)C(=O)OC
InChIInChI=1S/C12H23NO2S/c1-3-13-11(12(14)15-2)9-16-8-10-6-4-5-7-10/h10-11,13H,3-9H2,1-2H3
InChIKeyLWOKEEAMZCMWDM-UHFFFAOYSA-N
XLogP2.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(cyclopentylmethylsulfanyl)-2-(propan-2-ylamino)propanoate
CID 63120109
ethyl 3-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)propanoate
CID 63120131
(2R)-2-acetamido-3-(cyclopentylmethylsulfanyl)propanoic acid
CID 107774767
methyl 2-(ethylamino)-3-(oxetan-3-ylsulfanyl)propanoate
CID 79325776
methyl 2-(cyclopropylmethylamino)butanoate
CID 61001350
methyl (2R)-2-(cyclopropylmethylamino)butanoate
CID 67121985
methyl 2-[(2-amino-3-cyclohexylpropanoyl)amino]-3-cyclohexylpropanoate
CID 171080468
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
methyl 2-(ethylamino)-4-(3-ethylpiperidin-1-yl)butanoate
CID 63054032
methyl 4-cyclobutyloxy-2-(ethylamino)butanoate
CID 63033180
dimethyl 2-(cyclohexylmethyl)propanedioate
CID 22460415
1-cycloheptyl-N-ethyl-3-methylbut-3-en-2-amine
CID 105005423

Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclopentylmethylsulfanyl)-2-(ethylamino)propanoate?
The IUPAC name of methyl 3-(cyclopentylmethylsulfanyl)-2-(ethylamino)propanoate (CID 63120085) is methyl 3-(cyclopentylmethylsulfanyl)-2-(ethylamino)propanoate.
What is the SMILES notation for methyl 3-(cyclopentylmethylsulfanyl)-2-(ethylamino)propanoate?
The canonical SMILES for methyl 3-(cyclopentylmethylsulfanyl)-2-(ethylamino)propanoate is CCNC(CSCC1CCCC1)C(=O)OC.
What is the InChIKey of methyl 3-(cyclopentylmethylsulfanyl)-2-(ethylamino)propanoate?
The InChIKey is LWOKEEAMZCMWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-3-13-11(12(14)15-2)9-16-8-10-6-4-5-7-10/h10-11,13H,3-9H2,1-2H3.
What are the key properties of methyl 3-(cyclopentylmethylsulfanyl)-2-(ethylamino)propanoate?
methyl 3-(cyclopentylmethylsulfanyl)-2-(ethylamino)propanoate has a molecular weight of 245.39 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclopentylmethylsulfanyl)-2-(ethylamino)propanoate is sourced from PubChem (CID 63120085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).