ethyl 2-methyl-3-pentylsulfanyl-2-(propan-2-ylamino)propanoate

C14H29NO2S — CID 107755603

IUPACethyl 2-methyl-3-pentylsulfanyl-2-(propan-2-ylamino)propanoate
SMILESCCCCCSCC(C)(NC(C)C)C(=O)OCC
InChIInChI=1S/C14H29NO2S/c1-6-8-9-10-18-11-14(5,15-12(3)4)13(16)17-7-2/h12,15H,6-11H2,1-5H3
InChIKeyOAWMCDDUPZBUIB-UHFFFAOYSA-N
MW275.46 g/mol
LogP3.23
Rot. Bonds10

About ethyl 2-methyl-3-pentylsulfanyl-2-(propan-2-ylamino)propanoate

ethyl 2-methyl-3-pentylsulfanyl-2-(propan-2-ylamino)propanoate (PubChem CID 107755603) has the molecular formula C14H29NO2S and a molecular weight of 275.46 g/mol. Its IUPAC name is ethyl 2-methyl-3-pentylsulfanyl-2-(propan-2-ylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-pentylsulfanyl-2-(propan-2-ylamino)propanoate
PubChem CID107755603
Molecular FormulaC14H29NO2S
Molecular Weight275.46 g/mol
Exact Mass275.19
IUPAC Nameethyl 2-methyl-3-pentylsulfanyl-2-(propan-2-ylamino)propanoate
SMILESCCCCCSCC(C)(NC(C)C)C(=O)OCC
InChIInChI=1S/C14H29NO2S/c1-6-8-9-10-18-11-14(5,15-12(3)4)13(16)17-7-2/h12,15H,6-11H2,1-5H3
InChIKeyOAWMCDDUPZBUIB-UHFFFAOYSA-N
XLogP3.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate
CID 66127261
ethyl 2-methyl-4-pentylsulfanyl-2-(propan-2-ylamino)pentanoate
CID 107755385
ethyl 5-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 66129175
2-methyl-6-pentylsulfanyl-2-(propan-2-ylamino)hexanamide
CID 107755381
ethyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate
CID 107755733
ethyl 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 64712181
ethyl 2-methyl-3-pentan-2-yloxy-2-(propan-2-ylamino)propanoate
CID 102983984
3-(3-methoxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanamide
CID 63855423
ethyl 2-(butan-2-ylamino)-2-methylheptanoate
CID 80557803
ethyl 2-(cyclopropylamino)-2-methyl-6-pentylsulfanylhexanoate
CID 107755513
ethyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 79671974
ethyl 2-methyl-3-pentylsulfanylpropanoate
CID 107746182

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-pentylsulfanyl-2-(propan-2-ylamino)propanoate?
The IUPAC name of ethyl 2-methyl-3-pentylsulfanyl-2-(propan-2-ylamino)propanoate (CID 107755603) is ethyl 2-methyl-3-pentylsulfanyl-2-(propan-2-ylamino)propanoate.
What is the SMILES notation for ethyl 2-methyl-3-pentylsulfanyl-2-(propan-2-ylamino)propanoate?
The canonical SMILES for ethyl 2-methyl-3-pentylsulfanyl-2-(propan-2-ylamino)propanoate is CCCCCSCC(C)(NC(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-methyl-3-pentylsulfanyl-2-(propan-2-ylamino)propanoate?
The InChIKey is OAWMCDDUPZBUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2S/c1-6-8-9-10-18-11-14(5,15-12(3)4)13(16)17-7-2/h12,15H,6-11H2,1-5H3.
What are the key properties of ethyl 2-methyl-3-pentylsulfanyl-2-(propan-2-ylamino)propanoate?
ethyl 2-methyl-3-pentylsulfanyl-2-(propan-2-ylamino)propanoate has a molecular weight of 275.46 g/mol, XLogP of 3.23, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-pentylsulfanyl-2-(propan-2-ylamino)propanoate is sourced from PubChem (CID 107755603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).