2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl-prop-2-ynylamino]acetic acid

C13H16N2O3S2 — CID 79280135

IUPAC2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)CCSCc1csc(C)n1
InChIInChI=1S/C13H16N2O3S2/c1-3-5-15(7-13(17)18)12(16)4-6-19-8-11-9-20-10(2)14-11/h1,9H,4-8H2,2H3,(H,17,18)
InChIKeyISSXNFUCDMJFHU-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.62
Rot. Bonds8

About 2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl-prop-2-ynylamino]acetic acid

2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl-prop-2-ynylamino]acetic acid (PubChem CID 79280135) has the molecular formula C13H16N2O3S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl-prop-2-ynylamino]acetic acid
PubChem CID79280135
Molecular FormulaC13H16N2O3S2
Molecular Weight312.42 g/mol
Exact Mass312.06
IUPAC Name2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)CCSCc1csc(C)n1
InChIInChI=1S/C13H16N2O3S2/c1-3-5-15(7-13(17)18)12(16)4-6-19-8-11-9-20-10(2)14-11/h1,9H,4-8H2,2H3,(H,17,18)
InChIKeyISSXNFUCDMJFHU-UHFFFAOYSA-N
XLogP1.62
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl-prop-2-ynylamino]acetic acid (CID 79280135) is 2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)CCSCc1csc(C)n1.
What is the InChIKey of 2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl-prop-2-ynylamino]acetic acid?
The InChIKey is ISSXNFUCDMJFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S2/c1-3-5-15(7-13(17)18)12(16)4-6-19-8-11-9-20-10(2)14-11/h1,9H,4-8H2,2H3,(H,17,18).
What are the key properties of 2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl-prop-2-ynylamino]acetic acid?
2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl-prop-2-ynylamino]acetic acid has a molecular weight of 312.42 g/mol, XLogP of 1.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79280135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).