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

C25H33NO6 — CID 21221103

IUPAC4-hydroxy-2-[(2-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
SMILESCOc1ccccc1CC(CC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C25H33NO6/c1-25(2,3)32-24(30)26-20(14-17-10-6-5-7-11-17)21(27)16-19(23(28)29)15-18-12-8-9-13-22(18)31-4/h5-13,19-21,27H,14-16H2,1-4H3,(H,26,30)(H,28,29)
InChIKeyYLTJGGCMSCSVMD-UHFFFAOYSA-N
MW443.54 g/mol
LogP3.83
Rot. Bonds10

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

4-hydroxy-2-[(2-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid (PubChem CID 21221103) has the molecular formula C25H33NO6 and a molecular weight of 443.54 g/mol. Its IUPAC name is 4-hydroxy-2-[(2-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-[(2-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
PubChem CID21221103
Molecular FormulaC25H33NO6
Molecular Weight443.54 g/mol
Exact Mass443.23
IUPAC Name4-hydroxy-2-[(2-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
SMILESCOc1ccccc1CC(CC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C25H33NO6/c1-25(2,3)32-24(30)26-20(14-17-10-6-5-7-11-17)21(27)16-19(23(28)29)15-18-12-8-9-13-22(18)31-4/h5-13,19-21,27H,14-16H2,1-4H3,(H,26,30)(H,28,29)
InChIKeyYLTJGGCMSCSVMD-UHFFFAOYSA-N
XLogP3.83
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 10070341
(2S)-2-[[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(2,3,4-trimethoxyphenyl)methyl]hexanoyl]amino]-3-methylbutanoic acid
CID 155321669
(2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 22874299
4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 19037424
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
(2R,4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 22876405
(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,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
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
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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[(2-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?
The IUPAC name of 4-hydroxy-2-[(2-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid (CID 21221103) is 4-hydroxy-2-[(2-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid.
What is the SMILES notation for 4-hydroxy-2-[(2-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?
The canonical SMILES for 4-hydroxy-2-[(2-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid is COc1ccccc1CC(CC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 4-hydroxy-2-[(2-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?
The InChIKey is YLTJGGCMSCSVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO6/c1-25(2,3)32-24(30)26-20(14-17-10-6-5-7-11-17)21(27)16-19(23(28)29)15-18-12-8-9-13-22(18)31-4/h5-13,19-21,27H,14-16H2,1-4H3,(H,26,30)(H,28,29).
What are the key properties of 4-hydroxy-2-[(2-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?
4-hydroxy-2-[(2-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid has a molecular weight of 443.54 g/mol, XLogP of 3.83, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[(2-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid is sourced from PubChem (CID 21221103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).