propan-2-yl 4-methyl-2-[[2-methyl-4-[2-(methylamino)-4-methylsulfanylbutanoyl]oxypentyl]amino]pentanoate

C21H42N2O4S — CID 144653885

IUPACpropan-2-yl 4-methyl-2-[[2-methyl-4-[2-(methylamino)-4-methylsulfanylbutanoyl]oxypentyl]amino]pentanoate
SMILESCNC(CCSC)C(=O)OC(C)CC(C)CNC(CC(C)C)C(=O)OC(C)C
InChIInChI=1S/C21H42N2O4S/c1-14(2)11-19(21(25)26-15(3)4)23-13-16(5)12-17(6)27-20(24)18(22-7)9-10-28-8/h14-19,22-23H,9-13H2,1-8H3
InChIKeySFXUUYICSARMAU-UHFFFAOYSA-N
MW418.64 g/mol
LogP3.24
Rot. Bonds15

About propan-2-yl 4-methyl-2-[[2-methyl-4-[2-(methylamino)-4-methylsulfanylbutanoyl]oxypentyl]amino]pentanoate

propan-2-yl 4-methyl-2-[[2-methyl-4-[2-(methylamino)-4-methylsulfanylbutanoyl]oxypentyl]amino]pentanoate (PubChem CID 144653885) has the molecular formula C21H42N2O4S and a molecular weight of 418.64 g/mol. Its IUPAC name is propan-2-yl 4-methyl-2-[[2-methyl-4-[2-(methylamino)-4-methylsulfanylbutanoyl]oxypentyl]amino]pentanoate.

Molecular Properties

Compound Namepropan-2-yl 4-methyl-2-[[2-methyl-4-[2-(methylamino)-4-methylsulfanylbutanoyl]oxypentyl]amino]pentanoate
PubChem CID144653885
Molecular FormulaC21H42N2O4S
Molecular Weight418.64 g/mol
Exact Mass418.29
IUPAC Namepropan-2-yl 4-methyl-2-[[2-methyl-4-[2-(methylamino)-4-methylsulfanylbutanoyl]oxypentyl]amino]pentanoate
SMILESCNC(CCSC)C(=O)OC(C)CC(C)CNC(CC(C)C)C(=O)OC(C)C
InChIInChI=1S/C21H42N2O4S/c1-14(2)11-19(21(25)26-15(3)4)23-13-16(5)12-17(6)27-20(24)18(22-7)9-10-28-8/h14-19,22-23H,9-13H2,1-8H3
InChIKeySFXUUYICSARMAU-UHFFFAOYSA-N
XLogP3.24
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.64
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 4-methyl-2-[[2-methyl-4-[2-(methylamino)-4-methylsulfanylbutanoyl]oxypentyl]amino]pentanoate with MolForge

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Related Compounds

Butyl 2-[(2-acetamido-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate
CID 559811
L-Methionine, N-(N-acetyl-L-leucyl)-, butyl ester
CID 22214817
Boc-Met-Leu-OBu
CID 118683939
Propan-2-yl 4-methyl-2-[3-[2-(methylamino)-4-methylsulfanylbutanoyl]oxybutylamino]pentanoate
CID 123720751
5-[[(2S)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]amino]hexan-2-yl 4-methyl-2-(propan-2-ylamino)pentanoate
CID 126704364
5-[(4-methyl-1-oxo-1-propan-2-yloxypentan-2-yl)amino]hexan-2-yl (2R,3R)-3,4-dimethyl-2-(propan-2-ylamino)pentanoate
CID 130411027
(+/-)-N-[2-(acetylthiomethyl)-4-methyl-1-oxopentyl]-L-leucine, ethyl ester
CID 131719291
Propan-2-yl 4-methyl-2-(1-sulfanylethylamino)pentanoate
CID 134387257
Ethane;propan-2-yl 2-(methylamino)-4-methylsulfanylbutanoate;propan-2-yl 4-methyl-2-(methylamino)pentanoate
CID 144653882
Ethane;propan-2-yl 2-(methylamino)-4-methylsulfanylbutanoate;propan-2-yl 4-methyl-2-(methylamino)pentanoate
CID 144654152
propan-2-yl (2S)-4-methyl-2-(1-sulfanylethylamino)pentanoate
CID 155070108
5-[(4-methyl-1-oxo-1-propan-2-yloxypentan-2-yl)amino]hexan-2-yl (2R)-4-methyl-2-(propan-2-ylamino)pentanoate
CID 155170832

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-methyl-2-[[2-methyl-4-[2-(methylamino)-4-methylsulfanylbutanoyl]oxypentyl]amino]pentanoate?
The IUPAC name of propan-2-yl 4-methyl-2-[[2-methyl-4-[2-(methylamino)-4-methylsulfanylbutanoyl]oxypentyl]amino]pentanoate (CID 144653885) is propan-2-yl 4-methyl-2-[[2-methyl-4-[2-(methylamino)-4-methylsulfanylbutanoyl]oxypentyl]amino]pentanoate.
What is the SMILES notation for propan-2-yl 4-methyl-2-[[2-methyl-4-[2-(methylamino)-4-methylsulfanylbutanoyl]oxypentyl]amino]pentanoate?
The canonical SMILES for propan-2-yl 4-methyl-2-[[2-methyl-4-[2-(methylamino)-4-methylsulfanylbutanoyl]oxypentyl]amino]pentanoate is CNC(CCSC)C(=O)OC(C)CC(C)CNC(CC(C)C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-methyl-2-[[2-methyl-4-[2-(methylamino)-4-methylsulfanylbutanoyl]oxypentyl]amino]pentanoate?
The InChIKey is SFXUUYICSARMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N2O4S/c1-14(2)11-19(21(25)26-15(3)4)23-13-16(5)12-17(6)27-20(24)18(22-7)9-10-28-8/h14-19,22-23H,9-13H2,1-8H3.
What are the key properties of propan-2-yl 4-methyl-2-[[2-methyl-4-[2-(methylamino)-4-methylsulfanylbutanoyl]oxypentyl]amino]pentanoate?
propan-2-yl 4-methyl-2-[[2-methyl-4-[2-(methylamino)-4-methylsulfanylbutanoyl]oxypentyl]amino]pentanoate has a molecular weight of 418.64 g/mol, XLogP of 3.24, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-methyl-2-[[2-methyl-4-[2-(methylamino)-4-methylsulfanylbutanoyl]oxypentyl]amino]pentanoate is sourced from PubChem (CID 144653885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).