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

C10H15N3O3S2 — CID 65443394

IUPACmethyl 2-acetamido-3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]propanoate
SMILESCOC(=O)C(CSc1sc(N)nc1C)NC(C)=O
InChIInChI=1S/C10H15N3O3S2/c1-5-9(18-10(11)12-5)17-4-7(8(15)16-3)13-6(2)14/h7H,4H2,1-3H3,(H2,11,12)(H,13,14)
InChIKeyJGLACMWEERRFDD-UHFFFAOYSA-N
MW289.38 g/mol
LogP0.80
Rot. Bonds5

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

methyl 2-acetamido-3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]propanoate (PubChem CID 65443394) has the molecular formula C10H15N3O3S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is methyl 2-acetamido-3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]propanoate
PubChem CID65443394
Molecular FormulaC10H15N3O3S2
Molecular Weight289.38 g/mol
Exact Mass289.06
IUPAC Namemethyl 2-acetamido-3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]propanoate
SMILESCOC(=O)C(CSc1sc(N)nc1C)NC(C)=O
InChIInChI=1S/C10H15N3O3S2/c1-5-9(18-10(11)12-5)17-4-7(8(15)16-3)13-6(2)14/h7H,4H2,1-3H3,(H2,11,12)(H,13,14)
InChIKeyJGLACMWEERRFDD-UHFFFAOYSA-N
XLogP0.80
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]propanoate?
The IUPAC name of methyl 2-acetamido-3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]propanoate (CID 65443394) is methyl 2-acetamido-3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 2-acetamido-3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 2-acetamido-3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]propanoate is COC(=O)C(CSc1sc(N)nc1C)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]propanoate?
The InChIKey is JGLACMWEERRFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S2/c1-5-9(18-10(11)12-5)17-4-7(8(15)16-3)13-6(2)14/h7H,4H2,1-3H3,(H2,11,12)(H,13,14).
What are the key properties of methyl 2-acetamido-3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]propanoate?
methyl 2-acetamido-3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]propanoate has a molecular weight of 289.38 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]propanoate is sourced from PubChem (CID 65443394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).