6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C24H29F2NO5 — CID 19037391

IUPAC6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(F)cc1)C(O)CC(Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C24H29F2NO5/c1-24(2,3)32-23(31)27-20(13-16-6-10-19(26)11-7-16)21(28)14-17(22(29)30)12-15-4-8-18(25)9-5-15/h4-11,17,20-21,28H,12-14H2,1-3H3,(H,27,31)(H,29,30)
InChIKeyKSNSVLHNRPJFKC-UHFFFAOYSA-N
MW449.49 g/mol
LogP4.10
Rot. Bonds9

About 6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 19037391) has the molecular formula C24H29F2NO5 and a molecular weight of 449.49 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID19037391
Molecular FormulaC24H29F2NO5
Molecular Weight449.49 g/mol
Exact Mass449.20
IUPAC Name6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(F)cc1)C(O)CC(Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C24H29F2NO5/c1-24(2,3)32-23(31)27-20(13-16-6-10-19(26)11-7-16)21(28)14-17(22(29)30)12-15-4-8-18(25)9-5-15/h4-11,17,20-21,28H,12-14H2,1-3H3,(H,27,31)(H,29,30)
InChIKeyKSNSVLHNRPJFKC-UHFFFAOYSA-N
XLogP4.10
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

CID 5479283
CID 5479283
CID 5479284
CID 5479284
CID 5479269
CID 5479269
CID 5479254
CID 5479254
CID 5479270
CID 5479270
CID 5479271
CID 5479271
CID 5479272
CID 5479272
CID 5479282
CID 5479282
CID 5480981
CID 5480981
CID 6326369
CID 6326369
CID 5479292
CID 5479292
CID 44342336
CID 44342336

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of 6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 19037391) is 6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for 6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for 6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC(C)(C)OC(=O)NC(Cc1ccc(F)cc1)C(O)CC(Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is KSNSVLHNRPJFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2NO5/c1-24(2,3)32-23(31)27-20(13-16-6-10-19(26)11-7-16)21(28)14-17(22(29)30)12-15-4-8-18(25)9-5-15/h4-11,17,20-21,28H,12-14H2,1-3H3,(H,27,31)(H,29,30).
What are the key properties of 6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 449.49 g/mol, XLogP of 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 19037391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).