ethane;propan-2-yl 2-(methylamino)-4-methylsulfanylbutanoate;propan-2-yl 4-methyl-2-(methylamino)pentanoate

C21H46N2O4S — CID 144653882

IUPACethane;propan-2-yl 2-(methylamino)-4-methylsulfanylbutanoate;propan-2-yl 4-methyl-2-(methylamino)pentanoate
SMILESCC.CNC(CC(C)C)C(=O)OC(C)C.CNC(CCSC)C(=O)OC(C)C
InChIInChI=1S/C10H21NO2.C9H19NO2S.C2H6/c1-7(2)6-9(11-5)10(12)13-8(3)4;1-7(2)12-9(11)8(10-3)5-6-13-4;1-2/h7-9,11H,6H2,1-5H3;7-8,10H,5-6H2,1-4H3;1-2H3
InChIKeyXMPOVDINSHKOKU-UHFFFAOYSA-N
MW422.68 g/mol
LogP3.88
Rot. Bonds11

About ethane;propan-2-yl 2-(methylamino)-4-methylsulfanylbutanoate;propan-2-yl 4-methyl-2-(methylamino)pentanoate

ethane;propan-2-yl 2-(methylamino)-4-methylsulfanylbutanoate;propan-2-yl 4-methyl-2-(methylamino)pentanoate (PubChem CID 144653882) has the molecular formula C21H46N2O4S and a molecular weight of 422.68 g/mol. Its IUPAC name is ethane;propan-2-yl 2-(methylamino)-4-methylsulfanylbutanoate;propan-2-yl 4-methyl-2-(methylamino)pentanoate.

Molecular Properties

Compound Nameethane;propan-2-yl 2-(methylamino)-4-methylsulfanylbutanoate;propan-2-yl 4-methyl-2-(methylamino)pentanoate
PubChem CID144653882
Molecular FormulaC21H46N2O4S
Molecular Weight422.68 g/mol
Exact Mass422.32
IUPAC Nameethane;propan-2-yl 2-(methylamino)-4-methylsulfanylbutanoate;propan-2-yl 4-methyl-2-(methylamino)pentanoate
SMILESCC.CNC(CC(C)C)C(=O)OC(C)C.CNC(CCSC)C(=O)OC(C)C
InChIInChI=1S/C10H21NO2.C9H19NO2S.C2H6/c1-7(2)6-9(11-5)10(12)13-8(3)4;1-7(2)12-9(11)8(10-3)5-6-13-4;1-2/h7-9,11H,6H2,1-5H3;7-8,10H,5-6H2,1-4H3;1-2H3
InChIKeyXMPOVDINSHKOKU-UHFFFAOYSA-N
XLogP3.88
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.68
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethane;propan-2-yl 2-(methylamino)-4-methylsulfanylbutanoate;propan-2-yl 4-methyl-2-(methylamino)pentanoate with MolForge

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Related Compounds

Butyl 2-[(2-acetamido-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate
CID 559811
l-Methionine, N-isobutoxycarbonyl-, isohexyl ester
CID 6420885
l-Methionine, N-butoxycarbonyl-, isohexyl ester
CID 6425906
L-Methionine, N-(N-acetyl-L-leucyl)-, butyl ester
CID 22214817
l-Methionine, N-neopentyloxycarbonyl-, isohexyl ester
CID 91710315
(2S,3R,4R)-3-acetyloxy-4-methyl-2-(methylamino)-5-methylsulfanylpentanoic acid
CID 57222673
[(2S)-2-amino-4-methylsulfanylbutanoyl] (2S)-2-formamido-4-methylpentanoate
CID 57229239
[1-(2-aminoacetyl)oxy-3-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxypropan-2-yl] (2S)-2-amino-4-methylpentanoate
CID 89854554
Boc-Met-Leu-OBu
CID 118683939
4-[(4-Methyl-1-oxo-1-propan-2-yloxypentan-2-yl)amino]butan-2-yl 4-methyl-2-(methylamino)pentanoate
CID 123321066
Propan-2-yl 4-methyl-2-[3-[2-(methylamino)-4-methylsulfanylbutanoyl]oxybutylamino]pentanoate
CID 123720751
(+/-)-N-[2-(acetylthiomethyl)-4-methyl-1-oxopentyl]-L-leucine, ethyl ester
CID 131719291

Frequently Asked Questions

What is the IUPAC name of ethane;propan-2-yl 2-(methylamino)-4-methylsulfanylbutanoate;propan-2-yl 4-methyl-2-(methylamino)pentanoate?
The IUPAC name of ethane;propan-2-yl 2-(methylamino)-4-methylsulfanylbutanoate;propan-2-yl 4-methyl-2-(methylamino)pentanoate (CID 144653882) is ethane;propan-2-yl 2-(methylamino)-4-methylsulfanylbutanoate;propan-2-yl 4-methyl-2-(methylamino)pentanoate.
What is the SMILES notation for ethane;propan-2-yl 2-(methylamino)-4-methylsulfanylbutanoate;propan-2-yl 4-methyl-2-(methylamino)pentanoate?
The canonical SMILES for ethane;propan-2-yl 2-(methylamino)-4-methylsulfanylbutanoate;propan-2-yl 4-methyl-2-(methylamino)pentanoate is CC.CNC(CC(C)C)C(=O)OC(C)C.CNC(CCSC)C(=O)OC(C)C.
What is the InChIKey of ethane;propan-2-yl 2-(methylamino)-4-methylsulfanylbutanoate;propan-2-yl 4-methyl-2-(methylamino)pentanoate?
The InChIKey is XMPOVDINSHKOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2.C9H19NO2S.C2H6/c1-7(2)6-9(11-5)10(12)13-8(3)4;1-7(2)12-9(11)8(10-3)5-6-13-4;1-2/h7-9,11H,6H2,1-5H3;7-8,10H,5-6H2,1-4H3;1-2H3.
What are the key properties of ethane;propan-2-yl 2-(methylamino)-4-methylsulfanylbutanoate;propan-2-yl 4-methyl-2-(methylamino)pentanoate?
ethane;propan-2-yl 2-(methylamino)-4-methylsulfanylbutanoate;propan-2-yl 4-methyl-2-(methylamino)pentanoate has a molecular weight of 422.68 g/mol, XLogP of 3.88, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propan-2-yl 2-(methylamino)-4-methylsulfanylbutanoate;propan-2-yl 4-methyl-2-(methylamino)pentanoate is sourced from PubChem (CID 144653882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).