dibutyl (2S)-2-aminopentanedioate;hydrochloride

C13H26ClNO4 — CID 13126106

IUPACdibutyl (2S)-2-aminopentanedioate;hydrochloride
SMILESCCCCOC(=O)CC[C@H](N)C(=O)OCCCC.Cl
InChIInChI=1S/C13H25NO4.ClH/c1-3-5-9-17-12(15)8-7-11(14)13(16)18-10-6-4-2;/h11H,3-10,14H2,1-2H3;1H/t11-;/m0./s1
InChIKeyHJUVHKMIOYKYGF-MERQFXBCSA-N
MW295.81 g/mol
LogP2.20
Rot. Bonds10

About dibutyl (2S)-2-aminopentanedioate;hydrochloride

dibutyl (2S)-2-aminopentanedioate;hydrochloride (PubChem CID 13126106) has the molecular formula C13H26ClNO4 and a molecular weight of 295.81 g/mol. Its IUPAC name is dibutyl (2S)-2-aminopentanedioate;hydrochloride.

Molecular Properties

Compound Namedibutyl (2S)-2-aminopentanedioate;hydrochloride
PubChem CID13126106
Molecular FormulaC13H26ClNO4
Molecular Weight295.81 g/mol
Exact Mass295.16
IUPAC Namedibutyl (2S)-2-aminopentanedioate;hydrochloride
SMILESCCCCOC(=O)CC[C@H](N)C(=O)OCCCC.Cl
InChIInChI=1S/C13H25NO4.ClH/c1-3-5-9-17-12(15)8-7-11(14)13(16)18-10-6-4-2;/h11H,3-10,14H2,1-2H3;1H/t11-;/m0./s1
InChIKeyHJUVHKMIOYKYGF-MERQFXBCSA-N
XLogP2.20
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dipentyl (2S)-2-aminopentanedioate;hydrochloride
CID 139951057
dihexadecyl 2-aminopentanedioate;hydrochloride
CID 78067541
dioctadecyl 2-aminopentanedioate
CID 10078023
ditetradecyl 2-aminopentanedioate
CID 14459260
dihexyl (2R)-2-aminopentanedioate
CID 87498981
1-O-butyl 5-O-(2-oxoethyl) (2S)-2-aminopentanedioate
CID 118903057
(8-nonoxy-8-oxooctyl) 2-aminooctanoate
CID 175126875
9-O-butyl 1-O-ethyl 2-aminononanedioate
CID 151090752
(2R)-2-amino-5-octoxy-5-oxopentanoic acid
CID 98550174
heptyl 4-amino-5-oxohexanoate
CID 145221030
dibutyl 2-propylpentanedioate
CID 175323703
butyl (2R)-2-amino-4-sulfanylbutanoate
CID 87067700

Frequently Asked Questions

What is the IUPAC name of dibutyl (2S)-2-aminopentanedioate;hydrochloride?
The IUPAC name of dibutyl (2S)-2-aminopentanedioate;hydrochloride (CID 13126106) is dibutyl (2S)-2-aminopentanedioate;hydrochloride.
What is the SMILES notation for dibutyl (2S)-2-aminopentanedioate;hydrochloride?
The canonical SMILES for dibutyl (2S)-2-aminopentanedioate;hydrochloride is CCCCOC(=O)CC[C@H](N)C(=O)OCCCC.Cl.
What is the InChIKey of dibutyl (2S)-2-aminopentanedioate;hydrochloride?
The InChIKey is HJUVHKMIOYKYGF-MERQFXBCSA-N. The full InChI is InChI=1S/C13H25NO4.ClH/c1-3-5-9-17-12(15)8-7-11(14)13(16)18-10-6-4-2;/h11H,3-10,14H2,1-2H3;1H/t11-;/m0./s1.
What are the key properties of dibutyl (2S)-2-aminopentanedioate;hydrochloride?
dibutyl (2S)-2-aminopentanedioate;hydrochloride has a molecular weight of 295.81 g/mol, XLogP of 2.20, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (2S)-2-aminopentanedioate;hydrochloride is sourced from PubChem (CID 13126106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).