4-[4-[2-[(2-amino-4-methylpentanoyl)amino]propanoyloxymethyl]phenoxy]butyl-trimethylazanium

C23H40N3O4+ — CID 70823713

IUPAC4-[4-[2-[(2-amino-4-methylpentanoyl)amino]propanoyloxymethyl]phenoxy]butyl-trimethylazanium
SMILESCC(C)CC(N)C(=O)NC(C)C(=O)OCc1ccc(OCCCC[N+](C)(C)C)cc1
InChIInChI=1S/C23H39N3O4/c1-17(2)15-21(24)22(27)25-18(3)23(28)30-16-19-9-11-20(12-10-19)29-14-8-7-13-26(4,5)6/h9-12,17-18,21H,7-8,13-16,24H2,1-6H3/p+1
InChIKeyXKGXFZPNFIRNPH-UHFFFAOYSA-O
MW422.59 g/mol
LogP2.47
Rot. Bonds13

About 4-[4-[2-[(2-amino-4-methylpentanoyl)amino]propanoyloxymethyl]phenoxy]butyl-trimethylazanium

4-[4-[2-[(2-amino-4-methylpentanoyl)amino]propanoyloxymethyl]phenoxy]butyl-trimethylazanium (PubChem CID 70823713) has the molecular formula C23H40N3O4+ and a molecular weight of 422.59 g/mol. Its IUPAC name is 4-[4-[2-[(2-amino-4-methylpentanoyl)amino]propanoyloxymethyl]phenoxy]butyl-trimethylazanium.

Molecular Properties

Compound Name4-[4-[2-[(2-amino-4-methylpentanoyl)amino]propanoyloxymethyl]phenoxy]butyl-trimethylazanium
PubChem CID70823713
Molecular FormulaC23H40N3O4+
Molecular Weight422.59 g/mol
Exact Mass422.30
IUPAC Name4-[4-[2-[(2-amino-4-methylpentanoyl)amino]propanoyloxymethyl]phenoxy]butyl-trimethylazanium
SMILESCC(C)CC(N)C(=O)NC(C)C(=O)OCc1ccc(OCCCC[N+](C)(C)C)cc1
InChIInChI=1S/C23H39N3O4/c1-17(2)15-21(24)22(27)25-18(3)23(28)30-16-19-9-11-20(12-10-19)29-14-8-7-13-26(4,5)6/h9-12,17-18,21H,7-8,13-16,24H2,1-6H3/p+1
InChIKeyXKGXFZPNFIRNPH-UHFFFAOYSA-O
XLogP2.47
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate
CID 16742166
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate;hydrochloride
CID 16742165
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 67578288
tert-butyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 57152503
(2S)-2-amino-N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-methylpentanamide
CID 119723292
(3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]butanoic acid
CID 102425705
(2S)-2-amino-4-methyl-N-[(2S)-1-[4-(2-methylpropoxy)phenyl]-3-oxobutan-2-yl]pentanamide
CID 142041291
(4-methoxyphenyl)methyl (2S)-2-amino-4-methylpentanoate
CID 61303711
(2S)-2-amino-4-methyl-N-[(4-phenylmethoxyphenyl)methyl]pentanamide;hydrochloride
CID 119712185
2-amino-4-methyl-N-(4-propoxyphenyl)pentanamide
CID 62329193
(2R)-2-amino-4-methyl-N-[1-(4-methylphenoxy)propan-2-yl]pentanamide
CID 104903220
2-amino-N-[1-(diethylamino)-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methylpentanamide
CID 70124186

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(2-amino-4-methylpentanoyl)amino]propanoyloxymethyl]phenoxy]butyl-trimethylazanium?
The IUPAC name of 4-[4-[2-[(2-amino-4-methylpentanoyl)amino]propanoyloxymethyl]phenoxy]butyl-trimethylazanium (CID 70823713) is 4-[4-[2-[(2-amino-4-methylpentanoyl)amino]propanoyloxymethyl]phenoxy]butyl-trimethylazanium.
What is the SMILES notation for 4-[4-[2-[(2-amino-4-methylpentanoyl)amino]propanoyloxymethyl]phenoxy]butyl-trimethylazanium?
The canonical SMILES for 4-[4-[2-[(2-amino-4-methylpentanoyl)amino]propanoyloxymethyl]phenoxy]butyl-trimethylazanium is CC(C)CC(N)C(=O)NC(C)C(=O)OCc1ccc(OCCCC[N+](C)(C)C)cc1.
What is the InChIKey of 4-[4-[2-[(2-amino-4-methylpentanoyl)amino]propanoyloxymethyl]phenoxy]butyl-trimethylazanium?
The InChIKey is XKGXFZPNFIRNPH-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H39N3O4/c1-17(2)15-21(24)22(27)25-18(3)23(28)30-16-19-9-11-20(12-10-19)29-14-8-7-13-26(4,5)6/h9-12,17-18,21H,7-8,13-16,24H2,1-6H3/p+1.
What are the key properties of 4-[4-[2-[(2-amino-4-methylpentanoyl)amino]propanoyloxymethyl]phenoxy]butyl-trimethylazanium?
4-[4-[2-[(2-amino-4-methylpentanoyl)amino]propanoyloxymethyl]phenoxy]butyl-trimethylazanium has a molecular weight of 422.59 g/mol, XLogP of 2.47, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(2-amino-4-methylpentanoyl)amino]propanoyloxymethyl]phenoxy]butyl-trimethylazanium is sourced from PubChem (CID 70823713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).