propan-2-yl 4-methyl-2-[3-[2-(methylamino)-4-methylsulfanylbutanoyl]oxybutylamino]pentanoate

C19H38N2O4S — CID 123720751

IUPACpropan-2-yl 4-methyl-2-[3-[2-(methylamino)-4-methylsulfanylbutanoyl]oxybutylamino]pentanoate
SMILESCNC(CCSC)C(=O)OC(C)CCNC(CC(C)C)C(=O)OC(C)C
InChIInChI=1S/C19H38N2O4S/c1-13(2)12-17(19(23)24-14(3)4)21-10-8-15(5)25-18(22)16(20-6)9-11-26-7/h13-17,20-21H,8-12H2,1-7H3
InChIKeyRFEVCMVPTSHFMW-UHFFFAOYSA-N
MW390.59 g/mol
LogP2.61
Rot. Bonds14

About propan-2-yl 4-methyl-2-[3-[2-(methylamino)-4-methylsulfanylbutanoyl]oxybutylamino]pentanoate

propan-2-yl 4-methyl-2-[3-[2-(methylamino)-4-methylsulfanylbutanoyl]oxybutylamino]pentanoate (PubChem CID 123720751) has the molecular formula C19H38N2O4S and a molecular weight of 390.59 g/mol. Its IUPAC name is propan-2-yl 4-methyl-2-[3-[2-(methylamino)-4-methylsulfanylbutanoyl]oxybutylamino]pentanoate.

Molecular Properties

Compound Namepropan-2-yl 4-methyl-2-[3-[2-(methylamino)-4-methylsulfanylbutanoyl]oxybutylamino]pentanoate
PubChem CID123720751
Molecular FormulaC19H38N2O4S
Molecular Weight390.59 g/mol
Exact Mass390.26
IUPAC Namepropan-2-yl 4-methyl-2-[3-[2-(methylamino)-4-methylsulfanylbutanoyl]oxybutylamino]pentanoate
SMILESCNC(CCSC)C(=O)OC(C)CCNC(CC(C)C)C(=O)OC(C)C
InChIInChI=1S/C19H38N2O4S/c1-13(2)12-17(19(23)24-14(3)4)21-10-8-15(5)25-18(22)16(20-6)9-11-26-7/h13-17,20-21H,8-12H2,1-7H3
InChIKeyRFEVCMVPTSHFMW-UHFFFAOYSA-N
XLogP2.61
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.59
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 4-methyl-2-[3-[2-(methylamino)-4-methylsulfanylbutanoyl]oxybutylamino]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Butyl 2-[(2-acetamido-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate
CID 559811
L-Methionine, N-(N-acetyl-L-leucyl)-, butyl ester
CID 22214817
(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
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
[4-methyl-4-[[(2S)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]amino]pentan-2-yl] 4-methyl-2-(propan-2-ylamino)pentanoate
CID 126553589
[4-methyl-4-[(4-methyl-1-oxo-1-propan-2-yloxypentan-2-yl)amino]pentan-2-yl] (2R)-4-methyl-2-(propan-2-ylamino)pentanoate
CID 129149902
(+/-)-N-[2-(acetylthiomethyl)-4-methyl-1-oxopentyl]-L-leucine, ethyl ester
CID 131719291
propan-2-yl 2-[[4-[(2R)-2-(disulfanylamino)-4-methylpentanoyl]oxy-2-methylpentan-2-yl]amino]-4-methylpentanoate
CID 132121300
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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-methyl-2-[3-[2-(methylamino)-4-methylsulfanylbutanoyl]oxybutylamino]pentanoate?
The IUPAC name of propan-2-yl 4-methyl-2-[3-[2-(methylamino)-4-methylsulfanylbutanoyl]oxybutylamino]pentanoate (CID 123720751) is propan-2-yl 4-methyl-2-[3-[2-(methylamino)-4-methylsulfanylbutanoyl]oxybutylamino]pentanoate.
What is the SMILES notation for propan-2-yl 4-methyl-2-[3-[2-(methylamino)-4-methylsulfanylbutanoyl]oxybutylamino]pentanoate?
The canonical SMILES for propan-2-yl 4-methyl-2-[3-[2-(methylamino)-4-methylsulfanylbutanoyl]oxybutylamino]pentanoate is CNC(CCSC)C(=O)OC(C)CCNC(CC(C)C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-methyl-2-[3-[2-(methylamino)-4-methylsulfanylbutanoyl]oxybutylamino]pentanoate?
The InChIKey is RFEVCMVPTSHFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N2O4S/c1-13(2)12-17(19(23)24-14(3)4)21-10-8-15(5)25-18(22)16(20-6)9-11-26-7/h13-17,20-21H,8-12H2,1-7H3.
What are the key properties of propan-2-yl 4-methyl-2-[3-[2-(methylamino)-4-methylsulfanylbutanoyl]oxybutylamino]pentanoate?
propan-2-yl 4-methyl-2-[3-[2-(methylamino)-4-methylsulfanylbutanoyl]oxybutylamino]pentanoate has a molecular weight of 390.59 g/mol, XLogP of 2.61, 14 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-[3-[2-(methylamino)-4-methylsulfanylbutanoyl]oxybutylamino]pentanoate is sourced from PubChem (CID 123720751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).