(2S)-2-[[5-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid

C22H25F2N3O4S — CID 73355079

IUPAC(2S)-2-[[5-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ncc(-c2ccc(NC(=O)C3CCC(F)(F)CC3)cc2)s1)C(=O)O
InChIInChI=1S/C22H25F2N3O4S/c1-12(2)17(21(30)31)27-19(29)20-25-11-16(32-20)13-3-5-15(6-4-13)26-18(28)14-7-9-22(23,24)10-8-14/h3-6,11-12,14,17H,7-10H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)/t17-/m0/s1
InChIKeyBSBNHRIHRUYWIG-KRWDZBQOSA-N
MW465.52 g/mol
LogP4.41
Rot. Bonds7

About (2S)-2-[[5-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[5-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 73355079) has the molecular formula C22H25F2N3O4S and a molecular weight of 465.52 g/mol. Its IUPAC name is (2S)-2-[[5-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
PubChem CID73355079
Molecular FormulaC22H25F2N3O4S
Molecular Weight465.52 g/mol
Exact Mass465.15
IUPAC Name(2S)-2-[[5-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ncc(-c2ccc(NC(=O)C3CCC(F)(F)CC3)cc2)s1)C(=O)O
InChIInChI=1S/C22H25F2N3O4S/c1-12(2)17(21(30)31)27-19(29)20-25-11-16(32-20)13-3-5-15(6-4-13)26-18(28)14-7-9-22(23,24)10-8-14/h3-6,11-12,14,17H,7-10H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)/t17-/m0/s1
InChIKeyBSBNHRIHRUYWIG-KRWDZBQOSA-N
XLogP4.41
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[5-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid (CID 73355079) is (2S)-2-[[5-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[5-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[5-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1ncc(-c2ccc(NC(=O)C3CCC(F)(F)CC3)cc2)s1)C(=O)O.
What is the InChIKey of (2S)-2-[[5-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is BSBNHRIHRUYWIG-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25F2N3O4S/c1-12(2)17(21(30)31)27-19(29)20-25-11-16(32-20)13-3-5-15(6-4-13)26-18(28)14-7-9-22(23,24)10-8-14/h3-6,11-12,14,17H,7-10H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)/t17-/m0/s1.
What are the key properties of (2S)-2-[[5-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[5-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 465.52 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 73355079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).