(3S)-4-amino-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-6-oxohex-4-enoic acid

C24H21F3N2O4S — CID 162584446

IUPAC(3S)-4-amino-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-6-oxohex-4-enoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc([C@H](CC(=O)O)C(N)=CC=O)cc1
InChIInChI=1S/C24H21F3N2O4S/c1-14-21(34-23(29-14)16-2-6-17(7-3-16)24(25,26)27)13-33-18-8-4-15(5-9-18)19(12-22(31)32)20(28)10-11-30/h2-11,19H,12-13,28H2,1H3,(H,31,32)/t19-/m0/s1
InChIKeyBYXVXWUGCYVQDD-IBGZPJMESA-N
MW490.50 g/mol
LogP5.32
Rot. Bonds9

About (3S)-4-amino-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-6-oxohex-4-enoic acid

(3S)-4-amino-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-6-oxohex-4-enoic acid (PubChem CID 162584446) has the molecular formula C24H21F3N2O4S and a molecular weight of 490.50 g/mol. Its IUPAC name is (3S)-4-amino-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-6-oxohex-4-enoic acid.

Molecular Properties

Compound Name(3S)-4-amino-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-6-oxohex-4-enoic acid
PubChem CID162584446
Molecular FormulaC24H21F3N2O4S
Molecular Weight490.50 g/mol
Exact Mass490.12
IUPAC Name(3S)-4-amino-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-6-oxohex-4-enoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc([C@H](CC(=O)O)C(N)=CC=O)cc1
InChIInChI=1S/C24H21F3N2O4S/c1-14-21(34-23(29-14)16-2-6-17(7-3-16)24(25,26)27)13-33-18-8-4-15(5-9-18)19(12-22(31)32)20(28)10-11-30/h2-11,19H,12-13,28H2,1H3,(H,31,32)/t19-/m0/s1
InChIKeyBYXVXWUGCYVQDD-IBGZPJMESA-N
XLogP5.32
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.50
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-6-oxohex-4-enoic acid?
The IUPAC name of (3S)-4-amino-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-6-oxohex-4-enoic acid (CID 162584446) is (3S)-4-amino-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-6-oxohex-4-enoic acid.
What is the SMILES notation for (3S)-4-amino-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-6-oxohex-4-enoic acid?
The canonical SMILES for (3S)-4-amino-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-6-oxohex-4-enoic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc([C@H](CC(=O)O)C(N)=CC=O)cc1.
What is the InChIKey of (3S)-4-amino-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-6-oxohex-4-enoic acid?
The InChIKey is BYXVXWUGCYVQDD-IBGZPJMESA-N. The full InChI is InChI=1S/C24H21F3N2O4S/c1-14-21(34-23(29-14)16-2-6-17(7-3-16)24(25,26)27)13-33-18-8-4-15(5-9-18)19(12-22(31)32)20(28)10-11-30/h2-11,19H,12-13,28H2,1H3,(H,31,32)/t19-/m0/s1.
What are the key properties of (3S)-4-amino-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-6-oxohex-4-enoic acid?
(3S)-4-amino-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-6-oxohex-4-enoic acid has a molecular weight of 490.50 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-amino-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-6-oxohex-4-enoic acid is sourced from PubChem (CID 162584446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).