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

C25H43NO6 — CID 69124922

IUPAC(4S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
SMILESCOCCCOc1cc(CC(CC(N)[C@@H](O)CC(C(=O)O)C(C)C)C(C)C)ccc1OC
InChIInChI=1S/C25H43NO6/c1-16(2)19(14-21(26)22(27)15-20(17(3)4)25(28)29)12-18-8-9-23(31-6)24(13-18)32-11-7-10-30-5/h8-9,13,16-17,19-22,27H,7,10-12,14-15,26H2,1-6H3,(H,28,29)/t19?,20?,21?,22-/m0/s1
InChIKeyIDRKJJDZFVGWCW-YTZNMQJJSA-N
MW453.62 g/mol
LogP3.75
Rot. Bonds16

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

(4S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid (PubChem CID 69124922) has the molecular formula C25H43NO6 and a molecular weight of 453.62 g/mol. Its IUPAC name is (4S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
PubChem CID69124922
Molecular FormulaC25H43NO6
Molecular Weight453.62 g/mol
Exact Mass453.31
IUPAC Name(4S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
SMILESCOCCCOc1cc(CC(CC(N)[C@@H](O)CC(C(=O)O)C(C)C)C(C)C)ccc1OC
InChIInChI=1S/C25H43NO6/c1-16(2)19(14-21(26)22(27)15-20(17(3)4)25(28)29)12-18-8-9-23(31-6)24(13-18)32-11-7-10-30-5/h8-9,13,16-17,19-22,27H,7,10-12,14-15,26H2,1-6H3,(H,28,29)/t19?,20?,21?,22-/m0/s1
InChIKeyIDRKJJDZFVGWCW-YTZNMQJJSA-N
XLogP3.75
TPSA111.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.62
LogP ≤ 53.75
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

5-amino-4-hydroxy-7-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
CID 69125889
(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutoxy)phenyl]methyl]-2,8-dimethylnonanoic acid
CID 22865673
(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
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-(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-[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]-N-(4-methoxyphenyl)-8-methyl-2-propan-2-ylnonanamide
CID 24857113
(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-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
(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(1-methylazetidin-3-yl)-2-propan-2-ylnonanamide
CID 59765643

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid?
The IUPAC name of (4S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid (CID 69124922) is (4S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid.
What is the SMILES notation for (4S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid?
The canonical SMILES for (4S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid is COCCCOc1cc(CC(CC(N)[C@@H](O)CC(C(=O)O)C(C)C)C(C)C)ccc1OC.
What is the InChIKey of (4S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid?
The InChIKey is IDRKJJDZFVGWCW-YTZNMQJJSA-N. The full InChI is InChI=1S/C25H43NO6/c1-16(2)19(14-21(26)22(27)15-20(17(3)4)25(28)29)12-18-8-9-23(31-6)24(13-18)32-11-7-10-30-5/h8-9,13,16-17,19-22,27H,7,10-12,14-15,26H2,1-6H3,(H,28,29)/t19?,20?,21?,22-/m0/s1.
What are the key properties of (4S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid?
(4S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid has a molecular weight of 453.62 g/mol, XLogP of 3.75, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid is sourced from PubChem (CID 69124922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).