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

C14H27NO2S — CID 63120139

IUPACmethyl 3-(cyclopentylmethylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate
SMILESCOC(=O)C(C)(CSCC1CCCC1)NC(C)C
InChIInChI=1S/C14H27NO2S/c1-11(2)15-14(3,13(16)17-4)10-18-9-12-7-5-6-8-12/h11-12,15H,5-10H2,1-4H3
InChIKeyKYCZJIUHVAXZRM-UHFFFAOYSA-N
MW273.44 g/mol
LogP2.84
Rot. Bonds7

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

methyl 3-(cyclopentylmethylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate (PubChem CID 63120139) has the molecular formula C14H27NO2S and a molecular weight of 273.44 g/mol. Its IUPAC name is methyl 3-(cyclopentylmethylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(cyclopentylmethylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate
PubChem CID63120139
Molecular FormulaC14H27NO2S
Molecular Weight273.44 g/mol
Exact Mass273.18
IUPAC Namemethyl 3-(cyclopentylmethylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate
SMILESCOC(=O)C(C)(CSCC1CCCC1)NC(C)C
InChIInChI=1S/C14H27NO2S/c1-11(2)15-14(3,13(16)17-4)10-18-9-12-7-5-6-8-12/h11-12,15H,5-10H2,1-4H3
InChIKeyKYCZJIUHVAXZRM-UHFFFAOYSA-N
XLogP2.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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

methyl 3-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate
CID 79670081
methyl 3-[cyclopentylmethyl(methyl)amino]-2-methyl-2-(propan-2-ylamino)propanoate
CID 63632356
methyl 3-(cyclopentylmethylsulfanyl)-2-cyclopropyl-2-(methylamino)propanoate
CID 63921449
methyl 2-methyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)propanoate
CID 107755800
methyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate
CID 66136846
methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate
CID 114791697
methyl 2-cyclopropyl-2-(propan-2-ylamino)propanoate
CID 60786156
methyl 3-(3-ethylpyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)propanoate
CID 113418645
5-(cyclopentylmethylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentan-1-ol
CID 64806135
methyl 4-[cyclopropyl(cyclopropylmethyl)amino]-2-methyl-2-(propan-2-ylamino)butanoate
CID 64521644
methyl 2-methyl-2-(propan-2-ylamino)-4-propan-2-ylsulfanylpentanoate
CID 64709746
methyl 2-(cyclopropylamino)-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanoate
CID 66103651

Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclopentylmethylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate?
The IUPAC name of methyl 3-(cyclopentylmethylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate (CID 63120139) is methyl 3-(cyclopentylmethylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate.
What is the SMILES notation for methyl 3-(cyclopentylmethylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate?
The canonical SMILES for methyl 3-(cyclopentylmethylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate is COC(=O)C(C)(CSCC1CCCC1)NC(C)C.
What is the InChIKey of methyl 3-(cyclopentylmethylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate?
The InChIKey is KYCZJIUHVAXZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2S/c1-11(2)15-14(3,13(16)17-4)10-18-9-12-7-5-6-8-12/h11-12,15H,5-10H2,1-4H3.
What are the key properties of methyl 3-(cyclopentylmethylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate?
methyl 3-(cyclopentylmethylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate has a molecular weight of 273.44 g/mol, XLogP of 2.84, 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-methyl-2-(propan-2-ylamino)propanoate is sourced from PubChem (CID 63120139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).