methyl 4-[[2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetyl]amino]butanoate

C11H17N3O3S2 — CID 43250665

IUPACmethyl 4-[[2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CSc1sc(N)nc1C
InChIInChI=1S/C11H17N3O3S2/c1-7-10(19-11(12)14-7)18-6-8(15)13-5-3-4-9(16)17-2/h3-6H2,1-2H3,(H2,12,14)(H,13,15)
InChIKeyBEAPAYNGXFKMPC-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.20
Rot. Bonds7

About methyl 4-[[2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetyl]amino]butanoate

methyl 4-[[2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetyl]amino]butanoate (PubChem CID 43250665) has the molecular formula C11H17N3O3S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is methyl 4-[[2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetyl]amino]butanoate
PubChem CID43250665
Molecular FormulaC11H17N3O3S2
Molecular Weight303.41 g/mol
Exact Mass303.07
IUPAC Namemethyl 4-[[2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CSc1sc(N)nc1C
InChIInChI=1S/C11H17N3O3S2/c1-7-10(19-11(12)14-7)18-6-8(15)13-5-3-4-9(16)17-2/h3-6H2,1-2H3,(H2,12,14)(H,13,15)
InChIKeyBEAPAYNGXFKMPC-UHFFFAOYSA-N
XLogP1.20
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-[[2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetyl]amino]butanoate with MolForge

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Related Compounds

4-[[2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetyl]amino]butanoic acid
CID 43250453
2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-N-(cyanomethyl)acetamide
CID 24707081
ethyl 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetate
CID 24705602
2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 43250430
ethyl N-[2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetyl]carbamate
CID 43250606
2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-N-(tert-butylcarbamoyl)acetamide
CID 43250708
2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 43250576
methyl 4-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]butanoate
CID 43299937
methyl 6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoate
CID 43404633
ethyl 4-[[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]amino]butanoate
CID 78909876
methyl 2-acetamido-3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]propanoate
CID 65443394
methyl 4-[(4-methoxy-4-oxobutyl)amino]-4-oxobutanoate
CID 108808749

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetyl]amino]butanoate (CID 43250665) is methyl 4-[[2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetyl]amino]butanoate is COC(=O)CCCNC(=O)CSc1sc(N)nc1C.
What is the InChIKey of methyl 4-[[2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetyl]amino]butanoate?
The InChIKey is BEAPAYNGXFKMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S2/c1-7-10(19-11(12)14-7)18-6-8(15)13-5-3-4-9(16)17-2/h3-6H2,1-2H3,(H2,12,14)(H,13,15).
What are the key properties of methyl 4-[[2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetyl]amino]butanoate?
methyl 4-[[2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetyl]amino]butanoate has a molecular weight of 303.41 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetyl]amino]butanoate is sourced from PubChem (CID 43250665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).