4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxybutyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride

C20H42Cl2N2O4 — CID 45260930

IUPAC4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxybutyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
SMILESCC(C)C[C@H](CN)CC(=O)OCCCCOC(=O)C[C@H](CN)CC(C)C.Cl.Cl
InChIInChI=1S/C20H40N2O4.2ClH/c1-15(2)9-17(13-21)11-19(23)25-7-5-6-8-26-20(24)12-18(14-22)10-16(3)4;;/h15-18H,5-14,21-22H2,1-4H3;2*1H/t17-,18+;;
InChIKeyHHSZGHIWDYHOJZ-ULEYXFCOSA-N
MW445.47 g/mol
LogP3.72
Rot. Bonds15

About 4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxybutyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride

4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxybutyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride (PubChem CID 45260930) has the molecular formula C20H42Cl2N2O4 and a molecular weight of 445.47 g/mol. Its IUPAC name is 4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxybutyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride.

Molecular Properties

Compound Name4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxybutyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
PubChem CID45260930
Molecular FormulaC20H42Cl2N2O4
Molecular Weight445.47 g/mol
Exact Mass444.25
IUPAC Name4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxybutyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
SMILESCC(C)C[C@H](CN)CC(=O)OCCCCOC(=O)C[C@H](CN)CC(C)C.Cl.Cl
InChIInChI=1S/C20H40N2O4.2ClH/c1-15(2)9-17(13-21)11-19(23)25-7-5-6-8-26-20(24)12-18(14-22)10-16(3)4;;/h15-18H,5-14,21-22H2,1-4H3;2*1H/t17-,18+;;
InChIKeyHHSZGHIWDYHOJZ-ULEYXFCOSA-N
XLogP3.72
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxybutyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride with MolForge

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Related Compounds

methyl (3S)-3-(aminomethyl)-5-methylhexanoate hydrochloride
CID 45260929
propyl (3S)-3-(aminomethyl)-5-methylhexanoate hydrochloride
CID 122163590
4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
CID 45260883
2-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxyethyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
CID 45260907
3-[(3R)-3-(aminomethyl)-5-methylhexanoyl]oxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
CID 45260947
Ethyl 3-(aminomethyl)-5-methylhexanoate
CID 45258001
Ethyl 3-(aminomethyl)hexanoate
CID 53629152
Pregabalin Impurity 67
CID 65494966
Methyl 3-(aminomethyl)-5-methylhexanoate hydrochloride
CID 75105139
2-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxyethyl (3R)-3-(aminomethyl)-5-methylhexanoate
CID 44318999
4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxybutyl (3R)-3-(aminomethyl)-5-methylhexanoate
CID 44319050
3-[(3R)-3-(aminomethyl)-5-methylhexanoyl]oxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 44319101

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxybutyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride?
The IUPAC name of 4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxybutyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride (CID 45260930) is 4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxybutyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride.
What is the SMILES notation for 4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxybutyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride?
The canonical SMILES for 4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxybutyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride is CC(C)C[C@H](CN)CC(=O)OCCCCOC(=O)C[C@H](CN)CC(C)C.Cl.Cl.
What is the InChIKey of 4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxybutyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride?
The InChIKey is HHSZGHIWDYHOJZ-ULEYXFCOSA-N. The full InChI is InChI=1S/C20H40N2O4.2ClH/c1-15(2)9-17(13-21)11-19(23)25-7-5-6-8-26-20(24)12-18(14-22)10-16(3)4;;/h15-18H,5-14,21-22H2,1-4H3;2*1H/t17-,18+;;.
What are the key properties of 4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxybutyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride?
4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxybutyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride has a molecular weight of 445.47 g/mol, XLogP of 3.72, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxybutyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride is sourced from PubChem (CID 45260930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).