5-amino-4-hydroxy-7-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid

C25H43NO5 — CID 69125889

IUPAC5-amino-4-hydroxy-7-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
SMILESCOCCCOc1cc(CC(CC(N)C(O)CC(C(=O)O)C(C)C)C(C)C)ccc1C
InChIInChI=1S/C25H43NO5/c1-16(2)20(14-22(26)23(27)15-21(17(3)4)25(28)29)12-19-9-8-18(5)24(13-19)31-11-7-10-30-6/h8-9,13,16-17,20-23,27H,7,10-12,14-15,26H2,1-6H3,(H,28,29)
InChIKeyNCZKASWUEHASHF-UHFFFAOYSA-N
MW437.62 g/mol
LogP4.05
Rot. Bonds15

About 5-amino-4-hydroxy-7-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid

5-amino-4-hydroxy-7-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid (PubChem CID 69125889) has the molecular formula C25H43NO5 and a molecular weight of 437.62 g/mol. Its IUPAC name is 5-amino-4-hydroxy-7-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid.

Molecular Properties

Compound Name5-amino-4-hydroxy-7-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
PubChem CID69125889
Molecular FormulaC25H43NO5
Molecular Weight437.62 g/mol
Exact Mass437.31
IUPAC Name5-amino-4-hydroxy-7-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
SMILESCOCCCOc1cc(CC(CC(N)C(O)CC(C(=O)O)C(C)C)C(C)C)ccc1C
InChIInChI=1S/C25H43NO5/c1-16(2)20(14-22(26)23(27)15-21(17(3)4)25(28)29)12-19-9-8-18(5)24(13-19)31-11-7-10-30-6/h8-9,13,16-17,20-23,27H,7,10-12,14-15,26H2,1-6H3,(H,28,29)
InChIKeyNCZKASWUEHASHF-UHFFFAOYSA-N
XLogP4.05
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.62
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
CID 69124922
(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
(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutoxy)phenyl]methyl]-2,8-dimethylnonanoic acid
CID 22865673
5-amino-N-but-2-ynyl-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
CID 69125114
(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,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrate
CID 56656057
(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
(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;2,3-dihydroxybutanedioic acid
CID 46869669
(7S,9S,10S,12S)-10-amino-9-hydroxy-12-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3,3,13-trimethyl-7-propan-2-yltetradecane-2,6-dione
CID 58153802
(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-hydroxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
CID 118752976
(2S,5S,7S)-5-amino-N-[(2,5-dimethoxyphenyl)methyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
CID 163545845
(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(4-methoxyphenyl)-8-methyl-2-propan-2-ylnonanamide
CID 24857113

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-hydroxy-7-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid?
The IUPAC name of 5-amino-4-hydroxy-7-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid (CID 69125889) is 5-amino-4-hydroxy-7-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid.
What is the SMILES notation for 5-amino-4-hydroxy-7-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid?
The canonical SMILES for 5-amino-4-hydroxy-7-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid is COCCCOc1cc(CC(CC(N)C(O)CC(C(=O)O)C(C)C)C(C)C)ccc1C.
What is the InChIKey of 5-amino-4-hydroxy-7-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid?
The InChIKey is NCZKASWUEHASHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO5/c1-16(2)20(14-22(26)23(27)15-21(17(3)4)25(28)29)12-19-9-8-18(5)24(13-19)31-11-7-10-30-6/h8-9,13,16-17,20-23,27H,7,10-12,14-15,26H2,1-6H3,(H,28,29).
What are the key properties of 5-amino-4-hydroxy-7-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid?
5-amino-4-hydroxy-7-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid has a molecular weight of 437.62 g/mol, XLogP of 4.05, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-hydroxy-7-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid is sourced from PubChem (CID 69125889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).