2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid

C10H15N3O3S — CID 55170917

IUPAC2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid
SMILESCc1ncsc1CNC(=O)NCC(C)C(=O)O
InChIInChI=1S/C10H15N3O3S/c1-6(9(14)15)3-11-10(16)12-4-8-7(2)13-5-17-8/h5-6H,3-4H2,1-2H3,(H,14,15)(H2,11,12,16)
InChIKeyGKOZSPDEERNLJQ-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.97
Rot. Bonds5

About 2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid

2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid (PubChem CID 55170917) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid
PubChem CID55170917
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid
SMILESCc1ncsc1CNC(=O)NCC(C)C(=O)O
InChIInChI=1S/C10H15N3O3S/c1-6(9(14)15)3-11-10(16)12-4-8-7(2)13-5-17-8/h5-6H,3-4H2,1-2H3,(H,14,15)(H2,11,12,16)
InChIKeyGKOZSPDEERNLJQ-UHFFFAOYSA-N
XLogP0.97
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid?
The IUPAC name of 2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid (CID 55170917) is 2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid is Cc1ncsc1CNC(=O)NCC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid?
The InChIKey is GKOZSPDEERNLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-6(9(14)15)3-11-10(16)12-4-8-7(2)13-5-17-8/h5-6H,3-4H2,1-2H3,(H,14,15)(H2,11,12,16).
What are the key properties of 2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid?
2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid has a molecular weight of 257.31 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 55170917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).