methyl 2-[[2-(1-amino-3-methylbutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate

C20H27N3O3S2 — CID 3796847

IUPACmethyl 2-[[2-(1-amino-3-methylbutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate
SMILESCOC(=O)C(CSCc1ccccc1)NC(=O)c1csc(C(N)CC(C)C)n1
InChIInChI=1S/C20H27N3O3S2/c1-13(2)9-15(21)19-23-16(12-28-19)18(24)22-17(20(25)26-3)11-27-10-14-7-5-4-6-8-14/h4-8,12-13,15,17H,9-11,21H2,1-3H3,(H,22,24)
InChIKeyAGMUWCFNQODOFF-UHFFFAOYSA-N
MW421.59 g/mol
LogP3.39
Rot. Bonds10

About methyl 2-[[2-(1-amino-3-methylbutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate

methyl 2-[[2-(1-amino-3-methylbutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate (PubChem CID 3796847) has the molecular formula C20H27N3O3S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is methyl 2-[[2-(1-amino-3-methylbutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1-amino-3-methylbutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate
PubChem CID3796847
Molecular FormulaC20H27N3O3S2
Molecular Weight421.59 g/mol
Exact Mass421.15
IUPAC Namemethyl 2-[[2-(1-amino-3-methylbutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate
SMILESCOC(=O)C(CSCc1ccccc1)NC(=O)c1csc(C(N)CC(C)C)n1
InChIInChI=1S/C20H27N3O3S2/c1-13(2)9-15(21)19-23-16(12-28-19)18(24)22-17(20(25)26-3)11-27-10-14-7-5-4-6-8-14/h4-8,12-13,15,17H,9-11,21H2,1-3H3,(H,22,24)
InChIKeyAGMUWCFNQODOFF-UHFFFAOYSA-N
XLogP3.39
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-(1-amino-3-methylbutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate 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

methyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate
CID 3528961
ethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate
CID 5102476
2-(1-amino-3-methylbutyl)-N-[(2-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3743479
ethyl 3-benzylsulfanyl-2-[(2-piperidin-4-yl-1,3-thiazole-4-carbonyl)amino]propanoate
CID 3875360
methyl (2R)-3-benzylsulfanyl-2-[(3,5-dihydroxybenzoyl)amino]propanoate
CID 155565177
methyl (2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoate
CID 103954914
methyl (2R)-3-benzylsulfanyl-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoate
CID 59050284
methyl (2S)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate
CID 122521843
benzyl N-[1-[4-(hydrazinecarbonyl)-1,3-thiazol-2-yl]-3-methylbutyl]carbamate
CID 18508167
N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(1-amino-2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 3352343
(2R)-4-methyl-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 92928991
methyl (2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 15605749

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1-amino-3-methylbutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate?
The IUPAC name of methyl 2-[[2-(1-amino-3-methylbutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate (CID 3796847) is methyl 2-[[2-(1-amino-3-methylbutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate.
What is the SMILES notation for methyl 2-[[2-(1-amino-3-methylbutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate?
The canonical SMILES for methyl 2-[[2-(1-amino-3-methylbutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate is COC(=O)C(CSCc1ccccc1)NC(=O)c1csc(C(N)CC(C)C)n1.
What is the InChIKey of methyl 2-[[2-(1-amino-3-methylbutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate?
The InChIKey is AGMUWCFNQODOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S2/c1-13(2)9-15(21)19-23-16(12-28-19)18(24)22-17(20(25)26-3)11-27-10-14-7-5-4-6-8-14/h4-8,12-13,15,17H,9-11,21H2,1-3H3,(H,22,24).
What are the key properties of methyl 2-[[2-(1-amino-3-methylbutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate?
methyl 2-[[2-(1-amino-3-methylbutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate has a molecular weight of 421.59 g/mol, XLogP of 3.39, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1-amino-3-methylbutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate is sourced from PubChem (CID 3796847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).