2-[cyano(phenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid

C25H30N2O5 — CID 174349720

IUPAC2-[cyano(phenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CC(C(=O)O)C(C#N)c1ccccc1
InChIInChI=1S/C25H30N2O5/c1-25(2,3)32-24(31)27-21(14-17-10-6-4-7-11-17)22(28)15-19(23(29)30)20(16-26)18-12-8-5-9-13-18/h4-13,19-22,28H,14-15H2,1-3H3,(H,27,31)(H,29,30)
InChIKeyWGMXXFRDNOYETP-UHFFFAOYSA-N
MW438.52 g/mol
LogP3.88
Rot. Bonds9

About 2-[cyano(phenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid

2-[cyano(phenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid (PubChem CID 174349720) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is 2-[cyano(phenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid.

Molecular Properties

Compound Name2-[cyano(phenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
PubChem CID174349720
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name2-[cyano(phenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CC(C(=O)O)C(C#N)c1ccccc1
InChIInChI=1S/C25H30N2O5/c1-25(2,3)32-24(31)27-21(14-17-10-6-4-7-11-17)22(28)15-19(23(29)30)20(16-26)18-12-8-5-9-13-18/h4-13,19-22,28H,14-15H2,1-3H3,(H,27,31)(H,29,30)
InChIKeyWGMXXFRDNOYETP-UHFFFAOYSA-N
XLogP3.88
TPSA119.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[cyano(phenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid with MolForge

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Related Compounds

(2S,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 10070341
tert-butyl N-[(2S,3R)-4-cyano-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 68888451
tert-butyl N-[(1S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 90203735
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
tert-butyl N-[(1R,2S)-1-cyano-4-methyl-1-phenylpentan-2-yl]carbamate
CID 101158096
(2S,4R,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(E)-2-phenylethenyl]hexanoic acid
CID 10093914
(2R,4S,5S)-2-[(3-cyanophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 22874291
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052
tert-butyl N-[(2S,3R)-3-hydroxy-6-methyl-5-methylidene-1-phenylheptan-2-yl]carbamate
CID 10404599
tert-butyl N-(3-hydroxy-1-phenyl-4-trimethylsilylbutan-2-yl)carbamate
CID 19365126
tert-butyl N-[(2S,3R)-3-hydroxy-4-(2-methylbutan-2-ylamino)-1-phenylbutan-2-yl]carbamate
CID 69429687

Frequently Asked Questions

What is the IUPAC name of 2-[cyano(phenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?
The IUPAC name of 2-[cyano(phenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid (CID 174349720) is 2-[cyano(phenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid.
What is the SMILES notation for 2-[cyano(phenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?
The canonical SMILES for 2-[cyano(phenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CC(C(=O)O)C(C#N)c1ccccc1.
What is the InChIKey of 2-[cyano(phenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?
The InChIKey is WGMXXFRDNOYETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-25(2,3)32-24(31)27-21(14-17-10-6-4-7-11-17)22(28)15-19(23(29)30)20(16-26)18-12-8-5-9-13-18/h4-13,19-22,28H,14-15H2,1-3H3,(H,27,31)(H,29,30).
What are the key properties of 2-[cyano(phenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?
2-[cyano(phenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid has a molecular weight of 438.52 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyano(phenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid is sourced from PubChem (CID 174349720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).