(4S,5S,7S)-5-amino-7-[[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid

C28H42N2O4 — CID 22865757

IUPAC(4S,5S,7S)-5-amino-7-[[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid
SMILESCC(C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)c(OCc2ccncc2)c1)C(C)C)C(=O)O
InChIInChI=1S/C28H42N2O4/c1-18(2)22(16-24(29)25(31)13-19(3)27(32)33)14-21-7-8-23(28(4,5)6)26(15-21)34-17-20-9-11-30-12-10-20/h7-12,15,18-19,22,24-25,31H,13-14,16-17,29H2,1-6H3,(H,32,33)/t19?,22-,24-,25-/m0/s1
InChIKeyWQYUSIQURURPDY-CDRMHGCZSA-N
MW470.65 g/mol
LogP4.96
Rot. Bonds12

About (4S,5S,7S)-5-amino-7-[[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid

(4S,5S,7S)-5-amino-7-[[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid (PubChem CID 22865757) has the molecular formula C28H42N2O4 and a molecular weight of 470.65 g/mol. Its IUPAC name is (4S,5S,7S)-5-amino-7-[[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid.

Molecular Properties

Compound Name(4S,5S,7S)-5-amino-7-[[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid
PubChem CID22865757
Molecular FormulaC28H42N2O4
Molecular Weight470.65 g/mol
Exact Mass470.31
IUPAC Name(4S,5S,7S)-5-amino-7-[[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid
SMILESCC(C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)c(OCc2ccncc2)c1)C(C)C)C(=O)O
InChIInChI=1S/C28H42N2O4/c1-18(2)22(16-24(29)25(31)13-19(3)27(32)33)14-21-7-8-23(28(4,5)6)26(15-21)34-17-20-9-11-30-12-10-20/h7-12,15,18-19,22,24-25,31H,13-14,16-17,29H2,1-6H3,(H,32,33)/t19?,22-,24-,25-/m0/s1
InChIKeyWQYUSIQURURPDY-CDRMHGCZSA-N
XLogP4.96
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.65
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

5-amino-7-[[4-tert-butyl-3-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid
CID 21458758
5-amino-7-[[4-tert-butyl-3-(2-hydroxy-3-methylsulfonylpropoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid
CID 21458673
(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanoic acid
CID 22865675
(2R,4S,5S,7S)-5-amino-7-[[3-(2-amino-2-oxoethoxy)-4-tert-butylphenyl]methyl]-N-butyl-4-hydroxy-2,8-dimethylnonanamide;hydrochloride
CID 45263616
(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutoxy)phenyl]methyl]-2,8-dimethylnonanoic acid
CID 22865673
(2R,4S,5S,7S)-5-amino-7-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid
CID 22865669
(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanamide
CID 10458588
(2R,4S,5S,7S)-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
CID 22865836
5-amino-4-hydroxy-7-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
CID 69125889
(4S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
CID 69124922
(2R,4S,5S,7S)-7-[(4-tert-butyl-3-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
CID 22865841
(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[3-(3-methoxypropoxy)-4-(3-sulfonylbutoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
CID 87931410

Frequently Asked Questions

What is the IUPAC name of (4S,5S,7S)-5-amino-7-[[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid?
The IUPAC name of (4S,5S,7S)-5-amino-7-[[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid (CID 22865757) is (4S,5S,7S)-5-amino-7-[[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid.
What is the SMILES notation for (4S,5S,7S)-5-amino-7-[[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid?
The canonical SMILES for (4S,5S,7S)-5-amino-7-[[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid is CC(C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)c(OCc2ccncc2)c1)C(C)C)C(=O)O.
What is the InChIKey of (4S,5S,7S)-5-amino-7-[[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid?
The InChIKey is WQYUSIQURURPDY-CDRMHGCZSA-N. The full InChI is InChI=1S/C28H42N2O4/c1-18(2)22(16-24(29)25(31)13-19(3)27(32)33)14-21-7-8-23(28(4,5)6)26(15-21)34-17-20-9-11-30-12-10-20/h7-12,15,18-19,22,24-25,31H,13-14,16-17,29H2,1-6H3,(H,32,33)/t19?,22-,24-,25-/m0/s1.
What are the key properties of (4S,5S,7S)-5-amino-7-[[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid?
(4S,5S,7S)-5-amino-7-[[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid has a molecular weight of 470.65 g/mol, XLogP of 4.96, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,7S)-5-amino-7-[[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid is sourced from PubChem (CID 22865757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).