(2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid

C25H30F3NO5 — CID 22874299

IUPAC(2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(Cc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C25H30F3NO5/c1-24(2,3)34-23(33)29-20(14-16-7-5-4-6-8-16)21(30)15-18(22(31)32)13-17-9-11-19(12-10-17)25(26,27)28/h4-12,18,20-21,30H,13-15H2,1-3H3,(H,29,33)(H,31,32)/t18?,20-,21-/m0/s1
InChIKeyRIHRIRBWTLCYIW-LLQWEQGGSA-N
MW481.51 g/mol
LogP4.84
Rot. Bonds9

About (2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid

(2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid (PubChem CID 22874299) has the molecular formula C25H30F3NO5 and a molecular weight of 481.51 g/mol. Its IUPAC name is (2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid.

Molecular Properties

Compound Name(2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid
PubChem CID22874299
Molecular FormulaC25H30F3NO5
Molecular Weight481.51 g/mol
Exact Mass481.21
IUPAC Name(2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(Cc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C25H30F3NO5/c1-24(2,3)34-23(33)29-20(14-16-7-5-4-6-8-16)21(30)15-18(22(31)32)13-17-9-11-19(12-10-17)25(26,27)28/h4-12,18,20-21,30H,13-15H2,1-3H3,(H,29,33)(H,31,32)/t18?,20-,21-/m0/s1
InChIKeyRIHRIRBWTLCYIW-LLQWEQGGSA-N
XLogP4.84
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 19037424
(2S,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 10070341
(2R,4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 22876405
4-hydroxy-2-[(2-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 21221103
(2R,4S,5S)-2-[(3-cyanophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 22874291
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 5479271
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 14606139
[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate
CID 139815176
tert-butyl N-[(2S,3S,5R)-6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 70048025
(2S,4R,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(E)-2-phenylethenyl]hexanoic acid
CID 10093914

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid?
The IUPAC name of (2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid (CID 22874299) is (2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid.
What is the SMILES notation for (2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid?
The canonical SMILES for (2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(Cc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid?
The InChIKey is RIHRIRBWTLCYIW-LLQWEQGGSA-N. The full InChI is InChI=1S/C25H30F3NO5/c1-24(2,3)34-23(33)29-20(14-16-7-5-4-6-8-16)21(30)15-18(22(31)32)13-17-9-11-19(12-10-17)25(26,27)28/h4-12,18,20-21,30H,13-15H2,1-3H3,(H,29,33)(H,31,32)/t18?,20-,21-/m0/s1.
What are the key properties of (2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid?
(2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid has a molecular weight of 481.51 g/mol, XLogP of 4.84, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid is sourced from PubChem (CID 22874299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).