(2R)-2-hydroxy-3-[[4-[(Z)-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-[4-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid

C31H26F3NO6S — CID 59125601

IUPAC(2R)-2-hydroxy-3-[[4-[(Z)-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-[4-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid
SMILESO=C(/C=C(\C(=O)c1ccc(C(=O)NC[C@@H](O)C(=O)O)cc1)c1ccc2c(c1)CCCC2)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C31H26F3NO6S/c32-31(33,34)42-24-13-11-19(12-14-24)26(36)16-25(23-10-5-18-3-1-2-4-22(18)15-23)28(38)20-6-8-21(9-7-20)29(39)35-17-27(37)30(40)41/h5-16,27,37H,1-4,17H2,(H,35,39)(H,40,41)/b25-16-/t27-/m1/s1
InChIKeyULRQDBDKILBSBJ-ZGOFBEGVSA-N
MW597.61 g/mol
LogP5.50
Rot. Bonds10

About (2R)-2-hydroxy-3-[[4-[(Z)-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-[4-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid

(2R)-2-hydroxy-3-[[4-[(Z)-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-[4-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid (PubChem CID 59125601) has the molecular formula C31H26F3NO6S and a molecular weight of 597.61 g/mol. Its IUPAC name is (2R)-2-hydroxy-3-[[4-[(Z)-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-[4-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-hydroxy-3-[[4-[(Z)-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-[4-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid
PubChem CID59125601
Molecular FormulaC31H26F3NO6S
Molecular Weight597.61 g/mol
Exact Mass597.14
IUPAC Name(2R)-2-hydroxy-3-[[4-[(Z)-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-[4-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid
SMILESO=C(/C=C(\C(=O)c1ccc(C(=O)NC[C@@H](O)C(=O)O)cc1)c1ccc2c(c1)CCCC2)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C31H26F3NO6S/c32-31(33,34)42-24-13-11-19(12-14-24)26(36)16-25(23-10-5-18-3-1-2-4-22(18)15-23)28(38)20-6-8-21(9-7-20)29(39)35-17-27(37)30(40)41/h5-16,27,37H,1-4,17H2,(H,35,39)(H,40,41)/b25-16-/t27-/m1/s1
InChIKeyULRQDBDKILBSBJ-ZGOFBEGVSA-N
XLogP5.50
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.61
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-3-[[4-[(Z)-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-[4-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-hydroxy-3-[[4-[(Z)-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-[4-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid (CID 59125601) is (2R)-2-hydroxy-3-[[4-[(Z)-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-[4-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-hydroxy-3-[[4-[(Z)-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-[4-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-hydroxy-3-[[4-[(Z)-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-[4-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid is O=C(/C=C(\C(=O)c1ccc(C(=O)NC[C@@H](O)C(=O)O)cc1)c1ccc2c(c1)CCCC2)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of (2R)-2-hydroxy-3-[[4-[(Z)-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-[4-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid?
The InChIKey is ULRQDBDKILBSBJ-ZGOFBEGVSA-N. The full InChI is InChI=1S/C31H26F3NO6S/c32-31(33,34)42-24-13-11-19(12-14-24)26(36)16-25(23-10-5-18-3-1-2-4-22(18)15-23)28(38)20-6-8-21(9-7-20)29(39)35-17-27(37)30(40)41/h5-16,27,37H,1-4,17H2,(H,35,39)(H,40,41)/b25-16-/t27-/m1/s1.
What are the key properties of (2R)-2-hydroxy-3-[[4-[(Z)-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-[4-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid?
(2R)-2-hydroxy-3-[[4-[(Z)-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-[4-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid has a molecular weight of 597.61 g/mol, XLogP of 5.50, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-3-[[4-[(Z)-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-4-[4-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 59125601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).