(2R,4S,5S)-5-amino-4-hydroxy-6-(4-phenylmethoxyphenyl)-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid

C33H35NO5 — CID 22874222

IUPAC(2R,4S,5S)-5-amino-4-hydroxy-6-(4-phenylmethoxyphenyl)-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid
SMILESN[C@@H](Cc1ccc(OCc2ccccc2)cc1)[C@@H](O)C[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C33H35NO5/c34-31(20-25-13-17-30(18-14-25)39-23-27-9-5-2-6-10-27)32(35)21-28(33(36)37)19-24-11-15-29(16-12-24)38-22-26-7-3-1-4-8-26/h1-18,28,31-32,35H,19-23,34H2,(H,36,37)/t28-,31+,32+/m1/s1
InChIKeyZEXHBJOQNWSRHB-DPFTZIENSA-N
MW525.65 g/mol
LogP5.41
Rot. Bonds14

About (2R,4S,5S)-5-amino-4-hydroxy-6-(4-phenylmethoxyphenyl)-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid

(2R,4S,5S)-5-amino-4-hydroxy-6-(4-phenylmethoxyphenyl)-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid (PubChem CID 22874222) has the molecular formula C33H35NO5 and a molecular weight of 525.65 g/mol. Its IUPAC name is (2R,4S,5S)-5-amino-4-hydroxy-6-(4-phenylmethoxyphenyl)-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid.

Molecular Properties

Compound Name(2R,4S,5S)-5-amino-4-hydroxy-6-(4-phenylmethoxyphenyl)-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid
PubChem CID22874222
Molecular FormulaC33H35NO5
Molecular Weight525.65 g/mol
Exact Mass525.25
IUPAC Name(2R,4S,5S)-5-amino-4-hydroxy-6-(4-phenylmethoxyphenyl)-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid
SMILESN[C@@H](Cc1ccc(OCc2ccccc2)cc1)[C@@H](O)C[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C33H35NO5/c34-31(20-25-13-17-30(18-14-25)39-23-27-9-5-2-6-10-27)32(35)21-28(33(36)37)19-24-11-15-29(16-12-24)38-22-26-7-3-1-4-8-26/h1-18,28,31-32,35H,19-23,34H2,(H,36,37)/t28-,31+,32+/m1/s1
InChIKeyZEXHBJOQNWSRHB-DPFTZIENSA-N
XLogP5.41
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4S,5S)-5-amino-2-benzyl-6-(4-fluorophenyl)-4-hydroxyhexanoic acid
CID 22874192
(2S)-2-amino-3-(4-phenylmethoxyphenyl)propane-1,1-diol
CID 130242612
(2R,4S,5S)-5-amino-4-hydroxy-6-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]hexanoic acid
CID 22874196
methyl (2S,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoate
CID 10041390
4,4-dimethyl-1-(4-phenylmethoxyphenyl)pentane-2,3-diamine
CID 70090854
6-cyclohexyl-4-hydroxy-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid
CID 22917830
3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione
CID 10017465
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
(2R)-2-phenylmethoxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 122390059
diethyl 2-[2-benzyl-3-(4-phenylmethoxyphenyl)propyl]propanedioate
CID 174424237
benzyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 13210432
3,3-dihydroxy-2-[[4-(phenoxymethyl)phenyl]methyl]propanoic acid
CID 123215162

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-amino-4-hydroxy-6-(4-phenylmethoxyphenyl)-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid?
The IUPAC name of (2R,4S,5S)-5-amino-4-hydroxy-6-(4-phenylmethoxyphenyl)-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid (CID 22874222) is (2R,4S,5S)-5-amino-4-hydroxy-6-(4-phenylmethoxyphenyl)-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid.
What is the SMILES notation for (2R,4S,5S)-5-amino-4-hydroxy-6-(4-phenylmethoxyphenyl)-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid?
The canonical SMILES for (2R,4S,5S)-5-amino-4-hydroxy-6-(4-phenylmethoxyphenyl)-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid is N[C@@H](Cc1ccc(OCc2ccccc2)cc1)[C@@H](O)C[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2R,4S,5S)-5-amino-4-hydroxy-6-(4-phenylmethoxyphenyl)-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid?
The InChIKey is ZEXHBJOQNWSRHB-DPFTZIENSA-N. The full InChI is InChI=1S/C33H35NO5/c34-31(20-25-13-17-30(18-14-25)39-23-27-9-5-2-6-10-27)32(35)21-28(33(36)37)19-24-11-15-29(16-12-24)38-22-26-7-3-1-4-8-26/h1-18,28,31-32,35H,19-23,34H2,(H,36,37)/t28-,31+,32+/m1/s1.
What are the key properties of (2R,4S,5S)-5-amino-4-hydroxy-6-(4-phenylmethoxyphenyl)-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid?
(2R,4S,5S)-5-amino-4-hydroxy-6-(4-phenylmethoxyphenyl)-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid has a molecular weight of 525.65 g/mol, XLogP of 5.41, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-5-amino-4-hydroxy-6-(4-phenylmethoxyphenyl)-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid is sourced from PubChem (CID 22874222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).