2-[butan-2-yl-[2-(methylamino)-1,3-thiazole-4-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid

C13H18F3N3O5S — CID 166234946

IUPAC2-[butan-2-yl-[2-(methylamino)-1,3-thiazole-4-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1csc(NC)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H17N3O3S.C2HF3O2/c1-4-7(2)14(5-9(15)16)10(17)8-6-18-11(12-3)13-8;3-2(4,5)1(6)7/h6-7H,4-5H2,1-3H3,(H,12,13)(H,15,16);(H,6,7)
InChIKeyMLPRWNOQYPUBSS-UHFFFAOYSA-N
MW385.36 g/mol
LogP2.14
Rot. Bonds6

About 2-[butan-2-yl-[2-(methylamino)-1,3-thiazole-4-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid

2-[butan-2-yl-[2-(methylamino)-1,3-thiazole-4-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 166234946) has the molecular formula C13H18F3N3O5S and a molecular weight of 385.36 g/mol. Its IUPAC name is 2-[butan-2-yl-[2-(methylamino)-1,3-thiazole-4-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[2-(methylamino)-1,3-thiazole-4-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID166234946
Molecular FormulaC13H18F3N3O5S
Molecular Weight385.36 g/mol
Exact Mass385.09
IUPAC Name2-[butan-2-yl-[2-(methylamino)-1,3-thiazole-4-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1csc(NC)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H17N3O3S.C2HF3O2/c1-4-7(2)14(5-9(15)16)10(17)8-6-18-11(12-3)13-8;3-2(4,5)1(6)7/h6-7H,4-5H2,1-3H3,(H,12,13)(H,15,16);(H,6,7)
InChIKeyMLPRWNOQYPUBSS-UHFFFAOYSA-N
XLogP2.14
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[2-(methylamino)-1,3-thiazole-4-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[butan-2-yl-[2-(methylamino)-1,3-thiazole-4-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid (CID 166234946) is 2-[butan-2-yl-[2-(methylamino)-1,3-thiazole-4-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[butan-2-yl-[2-(methylamino)-1,3-thiazole-4-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[butan-2-yl-[2-(methylamino)-1,3-thiazole-4-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid is CCC(C)N(CC(=O)O)C(=O)c1csc(NC)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[butan-2-yl-[2-(methylamino)-1,3-thiazole-4-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is MLPRWNOQYPUBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S.C2HF3O2/c1-4-7(2)14(5-9(15)16)10(17)8-6-18-11(12-3)13-8;3-2(4,5)1(6)7/h6-7H,4-5H2,1-3H3,(H,12,13)(H,15,16);(H,6,7).
What are the key properties of 2-[butan-2-yl-[2-(methylamino)-1,3-thiazole-4-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid?
2-[butan-2-yl-[2-(methylamino)-1,3-thiazole-4-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 385.36 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[2-(methylamino)-1,3-thiazole-4-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166234946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).