3-[(1-amino-2-hydroxy-3-methyl-1-oxobutan-2-yl)-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonylamino]propanoic acid

C21H25FN2O7S — CID 140997022

IUPAC3-[(1-amino-2-hydroxy-3-methyl-1-oxobutan-2-yl)-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonylamino]propanoic acid
SMILESCC(C)C(O)(C(N)=O)N(CCC(=O)O)S(=O)(=O)c1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C21H25FN2O7S/c1-14(2)21(28,20(23)27)24(12-11-19(25)26)32(29,30)18-9-7-17(8-10-18)31-13-15-3-5-16(22)6-4-15/h3-10,14,28H,11-13H2,1-2H3,(H2,23,27)(H,25,26)
InChIKeyGYGZEHNQAVFPPK-UHFFFAOYSA-N
MW468.50 g/mol
LogP1.70
Rot. Bonds11

About 3-[(1-amino-2-hydroxy-3-methyl-1-oxobutan-2-yl)-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonylamino]propanoic acid

3-[(1-amino-2-hydroxy-3-methyl-1-oxobutan-2-yl)-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonylamino]propanoic acid (PubChem CID 140997022) has the molecular formula C21H25FN2O7S and a molecular weight of 468.50 g/mol. Its IUPAC name is 3-[(1-amino-2-hydroxy-3-methyl-1-oxobutan-2-yl)-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[(1-amino-2-hydroxy-3-methyl-1-oxobutan-2-yl)-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonylamino]propanoic acid
PubChem CID140997022
Molecular FormulaC21H25FN2O7S
Molecular Weight468.50 g/mol
Exact Mass468.14
IUPAC Name3-[(1-amino-2-hydroxy-3-methyl-1-oxobutan-2-yl)-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonylamino]propanoic acid
SMILESCC(C)C(O)(C(N)=O)N(CCC(=O)O)S(=O)(=O)c1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C21H25FN2O7S/c1-14(2)21(28,20(23)27)24(12-11-19(25)26)32(29,30)18-9-7-17(8-10-18)31-13-15-3-5-16(22)6-4-15/h3-10,14,28H,11-13H2,1-2H3,(H2,23,27)(H,25,26)
InChIKeyGYGZEHNQAVFPPK-UHFFFAOYSA-N
XLogP1.70
TPSA147.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-2-hydroxy-3-methyl-1-oxobutan-2-yl)-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonylamino]propanoic acid?
The IUPAC name of 3-[(1-amino-2-hydroxy-3-methyl-1-oxobutan-2-yl)-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonylamino]propanoic acid (CID 140997022) is 3-[(1-amino-2-hydroxy-3-methyl-1-oxobutan-2-yl)-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[(1-amino-2-hydroxy-3-methyl-1-oxobutan-2-yl)-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 3-[(1-amino-2-hydroxy-3-methyl-1-oxobutan-2-yl)-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonylamino]propanoic acid is CC(C)C(O)(C(N)=O)N(CCC(=O)O)S(=O)(=O)c1ccc(OCc2ccc(F)cc2)cc1.
What is the InChIKey of 3-[(1-amino-2-hydroxy-3-methyl-1-oxobutan-2-yl)-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonylamino]propanoic acid?
The InChIKey is GYGZEHNQAVFPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O7S/c1-14(2)21(28,20(23)27)24(12-11-19(25)26)32(29,30)18-9-7-17(8-10-18)31-13-15-3-5-16(22)6-4-15/h3-10,14,28H,11-13H2,1-2H3,(H2,23,27)(H,25,26).
What are the key properties of 3-[(1-amino-2-hydroxy-3-methyl-1-oxobutan-2-yl)-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonylamino]propanoic acid?
3-[(1-amino-2-hydroxy-3-methyl-1-oxobutan-2-yl)-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonylamino]propanoic acid has a molecular weight of 468.50 g/mol, XLogP of 1.70, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-amino-2-hydroxy-3-methyl-1-oxobutan-2-yl)-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 140997022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).