3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2,2-dimethylpropanoic acid

C9H13N3O3S — CID 115427982

IUPAC3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)c1csc(N)n1)C(=O)O
InChIInChI=1S/C9H13N3O3S/c1-9(2,7(14)15)4-11-6(13)5-3-16-8(10)12-5/h3H,4H2,1-2H3,(H2,10,12)(H,11,13)(H,14,15)
InChIKeyVPNQQARBCSWBCJ-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.57
Rot. Bonds4

About 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2,2-dimethylpropanoic acid

3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2,2-dimethylpropanoic acid (PubChem CID 115427982) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2,2-dimethylpropanoic acid
PubChem CID115427982
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)c1csc(N)n1)C(=O)O
InChIInChI=1S/C9H13N3O3S/c1-9(2,7(14)15)4-11-6(13)5-3-16-8(10)12-5/h3H,4H2,1-2H3,(H2,10,12)(H,11,13)(H,14,15)
InChIKeyVPNQQARBCSWBCJ-UHFFFAOYSA-N
XLogP0.57
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2,2-dimethylpropanoic acid (CID 115427982) is 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2,2-dimethylpropanoic acid is CC(C)(CNC(=O)c1csc(N)n1)C(=O)O.
What is the InChIKey of 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2,2-dimethylpropanoic acid?
The InChIKey is VPNQQARBCSWBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-9(2,7(14)15)4-11-6(13)5-3-16-8(10)12-5/h3H,4H2,1-2H3,(H2,10,12)(H,11,13)(H,14,15).
What are the key properties of 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2,2-dimethylpropanoic acid?
3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2,2-dimethylpropanoic acid has a molecular weight of 243.29 g/mol, XLogP of 0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115427982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).