(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanoic acid

C26H37NO5 — CID 22865675

IUPAC(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanoic acid
SMILESCOc1ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)O)C(C)C)cc1OCc1ccccc1
InChIInChI=1S/C26H37NO5/c1-17(2)21(15-22(27)23(28)12-18(3)26(29)30)13-20-10-11-24(31-4)25(14-20)32-16-19-8-6-5-7-9-19/h5-11,14,17-18,21-23,28H,12-13,15-16,27H2,1-4H3,(H,29,30)/t18-,21+,22+,23+/m1/s1
InChIKeyRTVNGVWWQIFAAT-PVSGBFIBSA-N
MW443.58 g/mol
LogP4.28
Rot. Bonds13

About (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanoic acid

(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanoic acid (PubChem CID 22865675) has the molecular formula C26H37NO5 and a molecular weight of 443.58 g/mol. Its IUPAC name is (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanoic acid.

Molecular Properties

Compound Name(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanoic acid
PubChem CID22865675
Molecular FormulaC26H37NO5
Molecular Weight443.58 g/mol
Exact Mass443.27
IUPAC Name(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanoic acid
SMILESCOc1ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)O)C(C)C)cc1OCc1ccccc1
InChIInChI=1S/C26H37NO5/c1-17(2)21(15-22(27)23(28)12-18(3)26(29)30)13-20-10-11-24(31-4)25(14-20)32-16-19-8-6-5-7-9-19/h5-11,14,17-18,21-23,28H,12-13,15-16,27H2,1-4H3,(H,29,30)/t18-,21+,22+,23+/m1/s1
InChIKeyRTVNGVWWQIFAAT-PVSGBFIBSA-N
XLogP4.28
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanoic acid with MolForge

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Related Compounds

(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)-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)-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
CID 22865836
(4S,5S,7S)-5-amino-7-[[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid
CID 22865757
(4S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
CID 69124922
4-[(2R)-2-(bromomethyl)-3-methylbutyl]-1-methoxy-2-phenylmethoxybenzene
CID 22875802
5-amino-7-[[4-tert-butyl-3-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid
CID 21458758
N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]benzamide;hydrochloride
CID 68576067
5-amino-4-hydroxy-N-(3-hydroxypropyl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride
CID 74071191
(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(3-phenylpropyl)-2-propan-2-ylnonanamide;hydrochloride
CID 122195013
(2R)-N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-3-phenylpropanamide
CID 68576047

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanoic acid?
The IUPAC name of (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanoic acid (CID 22865675) is (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanoic acid.
What is the SMILES notation for (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanoic acid?
The canonical SMILES for (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanoic acid is COc1ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)O)C(C)C)cc1OCc1ccccc1.
What is the InChIKey of (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanoic acid?
The InChIKey is RTVNGVWWQIFAAT-PVSGBFIBSA-N. The full InChI is InChI=1S/C26H37NO5/c1-17(2)21(15-22(27)23(28)12-18(3)26(29)30)13-20-10-11-24(31-4)25(14-20)32-16-19-8-6-5-7-9-19/h5-11,14,17-18,21-23,28H,12-13,15-16,27H2,1-4H3,(H,29,30)/t18-,21+,22+,23+/m1/s1.
What are the key properties of (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanoic acid?
(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanoic acid has a molecular weight of 443.58 g/mol, XLogP of 4.28, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanoic acid is sourced from PubChem (CID 22865675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).