ethyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate

C16H33NO2S — CID 107755733

IUPACethyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate
SMILESCCOC(=O)C(C)(CCCSC(C)C(C)C)NC(C)C
InChIInChI=1S/C16H33NO2S/c1-8-19-15(18)16(7,17-13(4)5)10-9-11-20-14(6)12(2)3/h12-14,17H,8-11H2,1-7H3
InChIKeyKDDHQXMCUJVSMX-UHFFFAOYSA-N
MW303.51 g/mol
LogP3.86
Rot. Bonds10

About ethyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate

ethyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate (PubChem CID 107755733) has the molecular formula C16H33NO2S and a molecular weight of 303.51 g/mol. Its IUPAC name is ethyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate.

Molecular Properties

Compound Nameethyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate
PubChem CID107755733
Molecular FormulaC16H33NO2S
Molecular Weight303.51 g/mol
Exact Mass303.22
IUPAC Nameethyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate
SMILESCCOC(=O)C(C)(CCCSC(C)C(C)C)NC(C)C
InChIInChI=1S/C16H33NO2S/c1-8-19-15(18)16(7,17-13(4)5)10-9-11-20-14(6)12(2)3/h12-14,17H,8-11H2,1-7H3
InChIKeyKDDHQXMCUJVSMX-UHFFFAOYSA-N
XLogP3.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.51
LogP ≤ 53.86
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

methyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate
CID 107755859
ethyl 5-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 66129175
ethyl 2-methyl-4-pentylsulfanyl-2-(propan-2-ylamino)pentanoate
CID 107755385
ethyl 2-methyl-3-pentylsulfanyl-2-(propan-2-ylamino)propanoate
CID 107755603
ethyl 2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)pentanoate
CID 62253673
methyl 2-methyl-2-(methylamino)-6-(3-methylbutan-2-ylsulfanyl)hexanoate
CID 107755841
ethyl 4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate
CID 107771791
ethyl 2-methyl-2-(propan-2-ylamino)-5-(1,1,1-trifluoropropan-2-yloxy)pentanoate
CID 66274410
ethyl 2-methyl-5-(1,3-oxazol-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate
CID 106924910
ethyl 2-(butan-2-ylamino)-2-methylheptanoate
CID 80557803
ethyl 3-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate
CID 66127261
ethyl 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 64712181

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate?
The IUPAC name of ethyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate (CID 107755733) is ethyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate.
What is the SMILES notation for ethyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate?
The canonical SMILES for ethyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate is CCOC(=O)C(C)(CCCSC(C)C(C)C)NC(C)C.
What is the InChIKey of ethyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate?
The InChIKey is KDDHQXMCUJVSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO2S/c1-8-19-15(18)16(7,17-13(4)5)10-9-11-20-14(6)12(2)3/h12-14,17H,8-11H2,1-7H3.
What are the key properties of ethyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate?
ethyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate has a molecular weight of 303.51 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate is sourced from PubChem (CID 107755733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).