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

C24H41NO6 — CID 22865673

IUPAC(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutoxy)phenyl]methyl]-2,8-dimethylnonanoic acid
SMILESCOCCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)O)C(C)C)ccc1OC
InChIInChI=1S/C24H41NO6/c1-16(2)19(15-20(25)21(26)12-17(3)24(27)28)13-18-8-9-22(30-5)23(14-18)31-11-7-6-10-29-4/h8-9,14,16-17,19-21,26H,6-7,10-13,15,25H2,1-5H3,(H,27,28)/t17-,19+,20+,21+/m1/s1
InChIKeyIJOHJHUJVABKCO-HZEGPAAWSA-N
MW439.59 g/mol
LogP3.50
Rot. Bonds16

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

(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutoxy)phenyl]methyl]-2,8-dimethylnonanoic acid (PubChem CID 22865673) has the molecular formula C24H41NO6 and a molecular weight of 439.59 g/mol. Its IUPAC name is (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutoxy)phenyl]methyl]-2,8-dimethylnonanoic acid.

Molecular Properties

Compound Name(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutoxy)phenyl]methyl]-2,8-dimethylnonanoic acid
PubChem CID22865673
Molecular FormulaC24H41NO6
Molecular Weight439.59 g/mol
Exact Mass439.29
IUPAC Name(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutoxy)phenyl]methyl]-2,8-dimethylnonanoic acid
SMILESCOCCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)O)C(C)C)ccc1OC
InChIInChI=1S/C24H41NO6/c1-16(2)19(15-20(25)21(26)12-17(3)24(27)28)13-18-8-9-22(30-5)23(14-18)31-11-7-6-10-29-4/h8-9,14,16-17,19-21,26H,6-7,10-13,15,25H2,1-5H3,(H,27,28)/t17-,19+,20+,21+/m1/s1
InChIKeyIJOHJHUJVABKCO-HZEGPAAWSA-N
XLogP3.50
TPSA111.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R,4S,5S,7S)-5-amino-7-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid
CID 22865669
(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)-5-amino-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanoic acid
CID 22865675
5-amino-4-hydroxy-N-(3-hydroxypropyl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride
CID 74071191
5-amino-N-but-2-ynyl-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
CID 69125114
N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]benzamide;hydrochloride
CID 68576067
(2S,3S,5S)-3-amino-1-(azetidin-1-yl)-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-2-ol;dihydrochloride
CID 68591217
(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(2R)-2-methyl-3-(methylamino)-3-oxopropyl]-2-propan-2-ylnonanamide;hydrochloride
CID 23626584
5-amino-4-hydroxy-7-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
CID 69125889
(2S,4S,5S,7S)-5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride
CID 122195020
(2S,3S,5S)-3-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-piperidin-1-ylheptan-2-ol;dihydrochloride
CID 11237533
(2R,4S,5S,7S)-5-amino-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride
CID 23625024

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutoxy)phenyl]methyl]-2,8-dimethylnonanoic acid?
The IUPAC name of (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutoxy)phenyl]methyl]-2,8-dimethylnonanoic acid (CID 22865673) is (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutoxy)phenyl]methyl]-2,8-dimethylnonanoic acid.
What is the SMILES notation for (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutoxy)phenyl]methyl]-2,8-dimethylnonanoic acid?
The canonical SMILES for (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutoxy)phenyl]methyl]-2,8-dimethylnonanoic acid is COCCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)O)C(C)C)ccc1OC.
What is the InChIKey of (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutoxy)phenyl]methyl]-2,8-dimethylnonanoic acid?
The InChIKey is IJOHJHUJVABKCO-HZEGPAAWSA-N. The full InChI is InChI=1S/C24H41NO6/c1-16(2)19(15-20(25)21(26)12-17(3)24(27)28)13-18-8-9-22(30-5)23(14-18)31-11-7-6-10-29-4/h8-9,14,16-17,19-21,26H,6-7,10-13,15,25H2,1-5H3,(H,27,28)/t17-,19+,20+,21+/m1/s1.
What are the key properties of (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutoxy)phenyl]methyl]-2,8-dimethylnonanoic acid?
(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutoxy)phenyl]methyl]-2,8-dimethylnonanoic acid has a molecular weight of 439.59 g/mol, XLogP of 3.50, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutoxy)phenyl]methyl]-2,8-dimethylnonanoic acid is sourced from PubChem (CID 22865673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).