4-aminobutyl (2S)-2,5-diamino-5-oxopentanoate

C9H19N3O3 — CID 139681694

IUPAC4-aminobutyl (2S)-2,5-diamino-5-oxopentanoate
SMILESNCCCCOC(=O)[C@@H](N)CCC(N)=O
InChIInChI=1S/C9H19N3O3/c10-5-1-2-6-15-9(14)7(11)3-4-8(12)13/h7H,1-6,10-11H2,(H2,12,13)/t7-/m0/s1
InChIKeyGALORYQTHUBETM-ZETCQYMHSA-N
MW217.27 g/mol
LogP-1.14
Rot. Bonds8

About 4-aminobutyl (2S)-2,5-diamino-5-oxopentanoate

4-aminobutyl (2S)-2,5-diamino-5-oxopentanoate (PubChem CID 139681694) has the molecular formula C9H19N3O3 and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-aminobutyl (2S)-2,5-diamino-5-oxopentanoate.

Molecular Properties

Compound Name4-aminobutyl (2S)-2,5-diamino-5-oxopentanoate
PubChem CID139681694
Molecular FormulaC9H19N3O3
Molecular Weight217.27 g/mol
Exact Mass217.14
IUPAC Name4-aminobutyl (2S)-2,5-diamino-5-oxopentanoate
SMILESNCCCCOC(=O)[C@@H](N)CCC(N)=O
InChIInChI=1S/C9H19N3O3/c10-5-1-2-6-15-9(14)7(11)3-4-8(12)13/h7H,1-6,10-11H2,(H2,12,13)/t7-/m0/s1
InChIKeyGALORYQTHUBETM-ZETCQYMHSA-N
XLogP-1.14
TPSA121.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

12-aminododecyl (2S)-2,6-diaminohexanoate
CID 175019301
nonadecyl (2S)-2,6-diaminohexanoate
CID 54272011
octadecyl (2R)-2,6-diaminohexanoate
CID 98551343
3-aminopropyl (2S)-2,4-diamino-4-oxobutanoate
CID 139681712
octyl (2S)-2,6-diaminohexanoate;dihydrochloride
CID 157427819
2-trimethylsilylethyl 2,5-diamino-5-oxopentanoate
CID 174894859
bromomethyl (2S)-2,6-diaminohexanoate
CID 174174403
(2S)-2,6-diaminohexanoic acid;didodecyl (2S)-2-aminopentanedioate
CID 172797569
bis(3-fluoropropyl) (2S)-2-aminopentanedioate
CID 174597641
butyl 2,7-diaminoheptanoate;hydrochloride
CID 87990912
3-methylbutyl 2,6-diaminohexanoate
CID 142497422
butanediamide;2,6-diaminohexanoic acid
CID 87941858

Frequently Asked Questions

What is the IUPAC name of 4-aminobutyl (2S)-2,5-diamino-5-oxopentanoate?
The IUPAC name of 4-aminobutyl (2S)-2,5-diamino-5-oxopentanoate (CID 139681694) is 4-aminobutyl (2S)-2,5-diamino-5-oxopentanoate.
What is the SMILES notation for 4-aminobutyl (2S)-2,5-diamino-5-oxopentanoate?
The canonical SMILES for 4-aminobutyl (2S)-2,5-diamino-5-oxopentanoate is NCCCCOC(=O)[C@@H](N)CCC(N)=O.
What is the InChIKey of 4-aminobutyl (2S)-2,5-diamino-5-oxopentanoate?
The InChIKey is GALORYQTHUBETM-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H19N3O3/c10-5-1-2-6-15-9(14)7(11)3-4-8(12)13/h7H,1-6,10-11H2,(H2,12,13)/t7-/m0/s1.
What are the key properties of 4-aminobutyl (2S)-2,5-diamino-5-oxopentanoate?
4-aminobutyl (2S)-2,5-diamino-5-oxopentanoate has a molecular weight of 217.27 g/mol, XLogP of -1.14, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutyl (2S)-2,5-diamino-5-oxopentanoate is sourced from PubChem (CID 139681694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).