(2S)-3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]butanoic acid

C23H21F3N4O4S — CID 73352119

IUPAC(2S)-3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)c1ncc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)s1)C(=O)O
InChIInChI=1S/C23H21F3N4O4S/c1-12(2)18(21(32)33)30-19(31)20-27-11-17(35-20)13-6-8-15(9-7-13)28-22(34)29-16-5-3-4-14(10-16)23(24,25)26/h3-12,18H,1-2H3,(H,30,31)(H,32,33)(H2,28,29,34)/t18-/m0/s1
InChIKeyFSVURWKOYFCTTR-SFHVURJKSA-N
MW506.51 g/mol
LogP5.31
Rot. Bonds7

About (2S)-3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]butanoic acid

(2S)-3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]butanoic acid (PubChem CID 73352119) has the molecular formula C23H21F3N4O4S and a molecular weight of 506.51 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]butanoic acid
PubChem CID73352119
Molecular FormulaC23H21F3N4O4S
Molecular Weight506.51 g/mol
Exact Mass506.12
IUPAC Name(2S)-3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)c1ncc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)s1)C(=O)O
InChIInChI=1S/C23H21F3N4O4S/c1-12(2)18(21(32)33)30-19(31)20-27-11-17(35-20)13-6-8-15(9-7-13)28-22(34)29-16-5-3-4-14(10-16)23(24,25)26/h3-12,18H,1-2H3,(H,30,31)(H,32,33)(H2,28,29,34)/t18-/m0/s1
InChIKeyFSVURWKOYFCTTR-SFHVURJKSA-N
XLogP5.31
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.51
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]butanoic acid (CID 73352119) is (2S)-3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]butanoic acid is CC(C)[C@H](NC(=O)c1ncc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)s1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]butanoic acid?
The InChIKey is FSVURWKOYFCTTR-SFHVURJKSA-N. The full InChI is InChI=1S/C23H21F3N4O4S/c1-12(2)18(21(32)33)30-19(31)20-27-11-17(35-20)13-6-8-15(9-7-13)28-22(34)29-16-5-3-4-14(10-16)23(24,25)26/h3-12,18H,1-2H3,(H,30,31)(H,32,33)(H2,28,29,34)/t18-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]butanoic acid?
(2S)-3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]butanoic acid has a molecular weight of 506.51 g/mol, XLogP of 5.31, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 73352119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).