ethyl 3-(cyclopentylmethylsulfanyl)-2-(propan-2-ylamino)propanoate

C14H27NO2S — CID 63120109

IUPACethyl 3-(cyclopentylmethylsulfanyl)-2-(propan-2-ylamino)propanoate
SMILESCCOC(=O)C(CSCC1CCCC1)NC(C)C
InChIInChI=1S/C14H27NO2S/c1-4-17-14(16)13(15-11(2)3)10-18-9-12-7-5-6-8-12/h11-13,15H,4-10H2,1-3H3
InChIKeyXGPURJGPSCXILV-UHFFFAOYSA-N
MW273.44 g/mol
LogP2.84
Rot. Bonds8

About ethyl 3-(cyclopentylmethylsulfanyl)-2-(propan-2-ylamino)propanoate

ethyl 3-(cyclopentylmethylsulfanyl)-2-(propan-2-ylamino)propanoate (PubChem CID 63120109) has the molecular formula C14H27NO2S and a molecular weight of 273.44 g/mol. Its IUPAC name is ethyl 3-(cyclopentylmethylsulfanyl)-2-(propan-2-ylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(cyclopentylmethylsulfanyl)-2-(propan-2-ylamino)propanoate
PubChem CID63120109
Molecular FormulaC14H27NO2S
Molecular Weight273.44 g/mol
Exact Mass273.18
IUPAC Nameethyl 3-(cyclopentylmethylsulfanyl)-2-(propan-2-ylamino)propanoate
SMILESCCOC(=O)C(CSCC1CCCC1)NC(C)C
InChIInChI=1S/C14H27NO2S/c1-4-17-14(16)13(15-11(2)3)10-18-9-12-7-5-6-8-12/h11-13,15H,4-10H2,1-3H3
InChIKeyXGPURJGPSCXILV-UHFFFAOYSA-N
XLogP2.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)propanoate
CID 63120131
methyl 3-(cyclopentylmethylsulfanyl)-2-(ethylamino)propanoate
CID 63120085
ethyl (2S)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-cyclopentylpropanoate
CID 157337378
ethyl 2-amino-3-[(3,3-difluorocyclohexyl)methylsulfanyl]propanoate
CID 114224116
(2R)-2-acetamido-3-(cyclopentylmethylsulfanyl)propanoic acid
CID 107774767
ethyl 2-amino-3-(cyclopentylmethylsulfanyl)-2-cyclopropylpropanoate
CID 63919480
ethyl (2S)-2-amino-3-cyclohexylpropanoate;hydrochloride
CID 67876797
1-(cyclopentylmethylsulfanyl)propan-2-ol
CID 63119780
2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoic acid
CID 22042505
ethyl 2-(propan-2-ylamino)-3-(4-propan-2-ylpiperidin-1-yl)propanoate
CID 103501963
(2S)-2-amino-3-(cyclobutylmethylsulfanyl)propanoic acid
CID 107773580
ethyl (2S)-4-cyclohexyl-2-methylbutanoate
CID 59355198

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(cyclopentylmethylsulfanyl)-2-(propan-2-ylamino)propanoate?
The IUPAC name of ethyl 3-(cyclopentylmethylsulfanyl)-2-(propan-2-ylamino)propanoate (CID 63120109) is ethyl 3-(cyclopentylmethylsulfanyl)-2-(propan-2-ylamino)propanoate.
What is the SMILES notation for ethyl 3-(cyclopentylmethylsulfanyl)-2-(propan-2-ylamino)propanoate?
The canonical SMILES for ethyl 3-(cyclopentylmethylsulfanyl)-2-(propan-2-ylamino)propanoate is CCOC(=O)C(CSCC1CCCC1)NC(C)C.
What is the InChIKey of ethyl 3-(cyclopentylmethylsulfanyl)-2-(propan-2-ylamino)propanoate?
The InChIKey is XGPURJGPSCXILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2S/c1-4-17-14(16)13(15-11(2)3)10-18-9-12-7-5-6-8-12/h11-13,15H,4-10H2,1-3H3.
What are the key properties of ethyl 3-(cyclopentylmethylsulfanyl)-2-(propan-2-ylamino)propanoate?
ethyl 3-(cyclopentylmethylsulfanyl)-2-(propan-2-ylamino)propanoate has a molecular weight of 273.44 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(cyclopentylmethylsulfanyl)-2-(propan-2-ylamino)propanoate is sourced from PubChem (CID 63120109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).