ethyl 4-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylpentanoate

C17H31NO2S — CID 64704947

IUPACethyl 4-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylpentanoate
SMILESCCOC(=O)C(C)(CC(C)SCC1CCCC1)NC1CC1
InChIInChI=1S/C17H31NO2S/c1-4-20-16(19)17(3,18-15-9-10-15)11-13(2)21-12-14-7-5-6-8-14/h13-15,18H,4-12H2,1-3H3
InChIKeyLSARMQDWATUPBC-UHFFFAOYSA-N
MW313.51 g/mol
LogP3.76
Rot. Bonds9

About ethyl 4-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylpentanoate

ethyl 4-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylpentanoate (PubChem CID 64704947) has the molecular formula C17H31NO2S and a molecular weight of 313.51 g/mol. Its IUPAC name is ethyl 4-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylpentanoate.

Molecular Properties

Compound Nameethyl 4-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylpentanoate
PubChem CID64704947
Molecular FormulaC17H31NO2S
Molecular Weight313.51 g/mol
Exact Mass313.21
IUPAC Nameethyl 4-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylpentanoate
SMILESCCOC(=O)C(C)(CC(C)SCC1CCCC1)NC1CC1
InChIInChI=1S/C17H31NO2S/c1-4-20-16(19)17(3,18-15-9-10-15)11-13(2)21-12-14-7-5-6-8-14/h13-15,18H,4-12H2,1-3H3
InChIKeyLSARMQDWATUPBC-UHFFFAOYSA-N
XLogP3.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)pentanoate
CID 64704550
4-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylpentan-1-ol
CID 64807801
ethyl 2-(cyclopentylamino)-2-methylbutanoate
CID 60997455
ethyl 2-(cyclopropylamino)-2-methyl-4-(2-methyloxolan-3-yl)sulfanylpentanoate
CID 107755269
ethyl 2-(cyclopropylamino)-4-(dipropylamino)-2-methylpentanoate
CID 64726602
methyl 2-(cyclopropylamino)-2-methyl-4-(2-methylpropylsulfanyl)pentanoate
CID 64711964
ethyl 2-(cyclopentylamino)-2-methylpentanoate
CID 60997340
ethyl 2-(cyclopropylamino)-2-methyl-3-pentan-2-yloxypropanoate
CID 102984149
ethyl 4-cyclopentylsulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate
CID 64705146
ethyl 2-(cyclopropylamino)-4-[1-methoxypropan-2-yl(methyl)amino]-2-methylpentanoate
CID 64711612
methyl 2-(cyclopropylamino)-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpentanoate
CID 66103871
4-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)pentan-1-ol
CID 64807799

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylpentanoate?
The IUPAC name of ethyl 4-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylpentanoate (CID 64704947) is ethyl 4-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylpentanoate.
What is the SMILES notation for ethyl 4-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylpentanoate?
The canonical SMILES for ethyl 4-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylpentanoate is CCOC(=O)C(C)(CC(C)SCC1CCCC1)NC1CC1.
What is the InChIKey of ethyl 4-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylpentanoate?
The InChIKey is LSARMQDWATUPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2S/c1-4-20-16(19)17(3,18-15-9-10-15)11-13(2)21-12-14-7-5-6-8-14/h13-15,18H,4-12H2,1-3H3.
What are the key properties of ethyl 4-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylpentanoate?
ethyl 4-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylpentanoate has a molecular weight of 313.51 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylpentanoate is sourced from PubChem (CID 64704947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).