ethane;propan-2-yl 2-amino-3-ethylsulfanyl-4-methylpentanoate

C13H29NO2S — CID 153389535

IUPACethane;propan-2-yl 2-amino-3-ethylsulfanyl-4-methylpentanoate
SMILESCC.CCSC(C(C)C)C(N)C(=O)OC(C)C
InChIInChI=1S/C11H23NO2S.C2H6/c1-6-15-10(7(2)3)9(12)11(13)14-8(4)5;1-2/h7-10H,6,12H2,1-5H3;1-2H3
InChIKeyNPOAGSXLIIOOGR-UHFFFAOYSA-N
MW263.45 g/mol
LogP3.07
Rot. Bonds6

About ethane;propan-2-yl 2-amino-3-ethylsulfanyl-4-methylpentanoate

ethane;propan-2-yl 2-amino-3-ethylsulfanyl-4-methylpentanoate (PubChem CID 153389535) has the molecular formula C13H29NO2S and a molecular weight of 263.45 g/mol. Its IUPAC name is ethane;propan-2-yl 2-amino-3-ethylsulfanyl-4-methylpentanoate.

Molecular Properties

Compound Nameethane;propan-2-yl 2-amino-3-ethylsulfanyl-4-methylpentanoate
PubChem CID153389535
Molecular FormulaC13H29NO2S
Molecular Weight263.45 g/mol
Exact Mass263.19
IUPAC Nameethane;propan-2-yl 2-amino-3-ethylsulfanyl-4-methylpentanoate
SMILESCC.CCSC(C(C)C)C(N)C(=O)OC(C)C
InChIInChI=1S/C11H23NO2S.C2H6/c1-6-15-10(7(2)3)9(12)11(13)14-8(4)5;1-2/h7-10H,6,12H2,1-5H3;1-2H3
InChIKeyNPOAGSXLIIOOGR-UHFFFAOYSA-N
XLogP3.07
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

L-Methionine isopropyl ester
CID 14598398
Propan-2-yl 2-amino-4-(methylsulfanyl)butanoate
CID 437594
d-Leucine isopropyl ester
CID 14178476
d-Methionin-isopropylester
CID 14598399
[(2S)-2-amino-4-methylsulfanylbutanoyl] (2S)-2-amino-4-methylpentanoate
CID 57046122
Propan-2-yl (2S)-2-amino-4-methylpentanoate
CID 14178475
Propan-2-yl 2-amino-4-methylpentanoate
CID 2827651
Pentyl 2-amino-4-methylsulfanylbutanoate
CID 222274
2-Methylpropyl 2-amino-4-methylsulfanylbutanoate
CID 10330594
3-Methylbutyl 2-amino-4-methylsulfanylbutanoate
CID 10353386
2-methylpropyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 13743563
Cyclopentyl 2-amino-4-methylsulfanylbutanoate
CID 18324517

Frequently Asked Questions

What is the IUPAC name of ethane;propan-2-yl 2-amino-3-ethylsulfanyl-4-methylpentanoate?
The IUPAC name of ethane;propan-2-yl 2-amino-3-ethylsulfanyl-4-methylpentanoate (CID 153389535) is ethane;propan-2-yl 2-amino-3-ethylsulfanyl-4-methylpentanoate.
What is the SMILES notation for ethane;propan-2-yl 2-amino-3-ethylsulfanyl-4-methylpentanoate?
The canonical SMILES for ethane;propan-2-yl 2-amino-3-ethylsulfanyl-4-methylpentanoate is CC.CCSC(C(C)C)C(N)C(=O)OC(C)C.
What is the InChIKey of ethane;propan-2-yl 2-amino-3-ethylsulfanyl-4-methylpentanoate?
The InChIKey is NPOAGSXLIIOOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2S.C2H6/c1-6-15-10(7(2)3)9(12)11(13)14-8(4)5;1-2/h7-10H,6,12H2,1-5H3;1-2H3.
What are the key properties of ethane;propan-2-yl 2-amino-3-ethylsulfanyl-4-methylpentanoate?
ethane;propan-2-yl 2-amino-3-ethylsulfanyl-4-methylpentanoate has a molecular weight of 263.45 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propan-2-yl 2-amino-3-ethylsulfanyl-4-methylpentanoate is sourced from PubChem (CID 153389535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).