ethyl 2-[4-[(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]phenoxy]acetate

C26H44N2O5 — CID 10344400

IUPACethyl 2-[4-[(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]phenoxy]acetate
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OCC(=O)OCC)cc1)C(C)C
InChIInChI=1S/C26H44N2O5/c1-6-8-13-28-26(31)19(5)14-24(29)23(27)16-21(18(3)4)15-20-9-11-22(12-10-20)33-17-25(30)32-7-2/h9-12,18-19,21,23-24,29H,6-8,13-17,27H2,1-5H3,(H,28,31)/t19-,21+,23+,24+/m1/s1
InChIKeyIURLKLCVMLWUMQ-NMTNEYKDSA-N
MW464.65 g/mol
LogP3.46
Rot. Bonds16

About ethyl 2-[4-[(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]phenoxy]acetate

ethyl 2-[4-[(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]phenoxy]acetate (PubChem CID 10344400) has the molecular formula C26H44N2O5 and a molecular weight of 464.65 g/mol. Its IUPAC name is ethyl 2-[4-[(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]phenoxy]acetate
PubChem CID10344400
Molecular FormulaC26H44N2O5
Molecular Weight464.65 g/mol
Exact Mass464.33
IUPAC Nameethyl 2-[4-[(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]phenoxy]acetate
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OCC(=O)OCC)cc1)C(C)C
InChIInChI=1S/C26H44N2O5/c1-6-8-13-28-26(31)19(5)14-24(29)23(27)16-21(18(3)4)15-20-9-11-22(12-10-20)33-17-25(30)32-7-2/h9-12,18-19,21,23-24,29H,6-8,13-17,27H2,1-5H3,(H,28,31)/t19-,21+,23+,24+/m1/s1
InChIKeyIURLKLCVMLWUMQ-NMTNEYKDSA-N
XLogP3.46
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.65
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]phenoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

(2R,4S,5S,7S)-5-amino-N-butyl-7-[(4-tert-butylphenyl)methyl]-4-hydroxy-2,8-dimethylnonanamide;hydrochloride
CID 67802711
(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-N-butyl-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanamide
CID 10458588
ethyl 2-[4-[2-(propylamino)propyl]phenoxy]acetate
CID 115495172
5-amino-4-hydroxy-N-(3-hydroxypropyl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride
CID 74071191
(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[5-(3-methoxypropoxy)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-2,8-dimethylnonanamide;hydrochloride
CID 70049025
ethyl 2-[4-[2-(methylamino)propyl]phenoxy]acetate
CID 113322952
ethyl 2-[4-[2-(ethylamino)propyl]phenoxy]acetate
CID 115494998
2-[4-(2-aminobutyl)phenoxy]-N-butylacetamide
CID 61485616
N-butyl-2-[4-[2-(methylamino)propyl]phenoxy]acetamide
CID 115494718
5-amino-7-[[4-tert-butyl-3-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid
CID 21458758
ethyl 3-[[3-oxo-3-(pentylamino)-2-[(4-propan-2-yloxyphenyl)methyl]propanoyl]amino]propanoate
CID 22951728

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]phenoxy]acetate (CID 10344400) is ethyl 2-[4-[(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]phenoxy]acetate is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OCC(=O)OCC)cc1)C(C)C.
What is the InChIKey of ethyl 2-[4-[(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]phenoxy]acetate?
The InChIKey is IURLKLCVMLWUMQ-NMTNEYKDSA-N. The full InChI is InChI=1S/C26H44N2O5/c1-6-8-13-28-26(31)19(5)14-24(29)23(27)16-21(18(3)4)15-20-9-11-22(12-10-20)33-17-25(30)32-7-2/h9-12,18-19,21,23-24,29H,6-8,13-17,27H2,1-5H3,(H,28,31)/t19-,21+,23+,24+/m1/s1.
What are the key properties of ethyl 2-[4-[(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]phenoxy]acetate?
ethyl 2-[4-[(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]phenoxy]acetate has a molecular weight of 464.65 g/mol, XLogP of 3.46, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]phenoxy]acetate is sourced from PubChem (CID 10344400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).