4-aminobutanoyl (2R)-2,5-diaminopentanoate

C9H19N3O3 — CID 174727380

IUPAC4-aminobutanoyl (2R)-2,5-diaminopentanoate
SMILESNCCCC(=O)OC(=O)[C@H](N)CCCN
InChIInChI=1S/C9H19N3O3/c10-5-1-3-7(12)9(14)15-8(13)4-2-6-11/h7H,1-6,10-12H2/t7-/m1/s1
InChIKeyNGKPDXIXVWFDCB-SSDOTTSWSA-N
MW217.27 g/mol
LogP-1.14
Rot. Bonds7

About 4-aminobutanoyl (2R)-2,5-diaminopentanoate

4-aminobutanoyl (2R)-2,5-diaminopentanoate (PubChem CID 174727380) has the molecular formula C9H19N3O3 and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-aminobutanoyl (2R)-2,5-diaminopentanoate.

Molecular Properties

Compound Name4-aminobutanoyl (2R)-2,5-diaminopentanoate
PubChem CID174727380
Molecular FormulaC9H19N3O3
Molecular Weight217.27 g/mol
Exact Mass217.14
IUPAC Name4-aminobutanoyl (2R)-2,5-diaminopentanoate
SMILESNCCCC(=O)OC(=O)[C@H](N)CCCN
InChIInChI=1S/C9H19N3O3/c10-5-1-3-7(12)9(14)15-8(13)4-2-6-11/h7H,1-6,10-12H2/t7-/m1/s1
InChIKeyNGKPDXIXVWFDCB-SSDOTTSWSA-N
XLogP-1.14
TPSA121.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
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 ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2,5-diaminopentanoyl] hexanoate
CID 57208303
(2-iodoacetyl) (2S)-2,6-diaminohexanoate
CID 87584112
(2-aminoacetyl) 2,8-diaminooctanoate
CID 56999097
CID 172722392
CID 172722392
bis[(2S)-2,6-diaminohexanoyl] 3,4-dioxoheptanedioate
CID 123467856
bis[(2S)-2-amino-4-hydroxybutanoyl] butanedioate
CID 91277760
disodium;[(2S)-2,6-diaminohexanoyl]oxycarbonyl (2S)-2,6-diaminohexanoate;hydride
CID 174505551
[2-[(2S)-2,6-diaminohexanoyl]oxy-2-oxoethyl] (2S)-2,6-diaminohexanoate;hydrochloride
CID 174780244
amino (2S)-2,6-diaminohexanoate
CID 18651785
(2-aminoacetyl) 2,4-diaminobutanoate
CID 57012289
ethane-1,2-diamine;2-hydroxypropanoyl 4-aminobutanoate
CID 174737474
dioctadecanoyl (2S)-2-aminopentanedioate
CID 57221683

Frequently Asked Questions

What is the IUPAC name of 4-aminobutanoyl (2R)-2,5-diaminopentanoate?
The IUPAC name of 4-aminobutanoyl (2R)-2,5-diaminopentanoate (CID 174727380) is 4-aminobutanoyl (2R)-2,5-diaminopentanoate.
What is the SMILES notation for 4-aminobutanoyl (2R)-2,5-diaminopentanoate?
The canonical SMILES for 4-aminobutanoyl (2R)-2,5-diaminopentanoate is NCCCC(=O)OC(=O)[C@H](N)CCCN.
What is the InChIKey of 4-aminobutanoyl (2R)-2,5-diaminopentanoate?
The InChIKey is NGKPDXIXVWFDCB-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H19N3O3/c10-5-1-3-7(12)9(14)15-8(13)4-2-6-11/h7H,1-6,10-12H2/t7-/m1/s1.
What are the key properties of 4-aminobutanoyl (2R)-2,5-diaminopentanoate?
4-aminobutanoyl (2R)-2,5-diaminopentanoate has a molecular weight of 217.27 g/mol, XLogP of -1.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutanoyl (2R)-2,5-diaminopentanoate is sourced from PubChem (CID 174727380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).