(2R)-3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoic acid

C12H10F3N3O3S — CID 166275529

IUPAC(2R)-3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoic acid
SMILESO=C(N[C@H](Cc1cnc[nH]1)C(=O)O)c1cc(C(F)(F)F)cs1
InChIInChI=1S/C12H10F3N3O3S/c13-12(14,15)6-1-9(22-4-6)10(19)18-8(11(20)21)2-7-3-16-5-17-7/h1,3-5,8H,2H2,(H,16,17)(H,18,19)(H,20,21)/t8-/m1/s1
InChIKeyGVQUMCIOLZCFEU-MRVPVSSYSA-N
MW333.29 g/mol
LogP1.92
Rot. Bonds5

About (2R)-3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoic acid

(2R)-3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 166275529) has the molecular formula C12H10F3N3O3S and a molecular weight of 333.29 g/mol. Its IUPAC name is (2R)-3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoic acid
PubChem CID166275529
Molecular FormulaC12H10F3N3O3S
Molecular Weight333.29 g/mol
Exact Mass333.04
IUPAC Name(2R)-3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoic acid
SMILESO=C(N[C@H](Cc1cnc[nH]1)C(=O)O)c1cc(C(F)(F)F)cs1
InChIInChI=1S/C12H10F3N3O3S/c13-12(14,15)6-1-9(22-4-6)10(19)18-8(11(20)21)2-7-3-16-5-17-7/h1,3-5,8H,2H2,(H,16,17)(H,18,19)(H,20,21)/t8-/m1/s1
InChIKeyGVQUMCIOLZCFEU-MRVPVSSYSA-N
XLogP1.92
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2R)-3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoic acid (CID 166275529) is (2R)-3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoic acid is O=C(N[C@H](Cc1cnc[nH]1)C(=O)O)c1cc(C(F)(F)F)cs1.
What is the InChIKey of (2R)-3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is GVQUMCIOLZCFEU-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H10F3N3O3S/c13-12(14,15)6-1-9(22-4-6)10(19)18-8(11(20)21)2-7-3-16-5-17-7/h1,3-5,8H,2H2,(H,16,17)(H,18,19)(H,20,21)/t8-/m1/s1.
What are the key properties of (2R)-3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoic acid?
(2R)-3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 333.29 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 166275529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).