3-(2,6-diaminohexanoylamino)propanoate;dihydrochloride

C9H20Cl2N3O3- — CID 18763805

IUPAC3-(2,6-diaminohexanoylamino)propanoate;dihydrochloride
SMILESCl.Cl.NCCCCC(N)C(=O)NCCC(=O)[O-]
InChIInChI=1S/C9H19N3O3.2ClH/c10-5-2-1-3-7(11)9(15)12-6-4-8(13)14;;/h7H,1-6,10-11H2,(H,12,15)(H,13,14);2*1H/p-1
InChIKeyPXQDJQSWBSTJQR-UHFFFAOYSA-M
MW289.18 g/mol
LogP-1.46
Rot. Bonds8

About 3-(2,6-diaminohexanoylamino)propanoate;dihydrochloride

3-(2,6-diaminohexanoylamino)propanoate;dihydrochloride (PubChem CID 18763805) has the molecular formula C9H20Cl2N3O3- and a molecular weight of 289.18 g/mol. Its IUPAC name is 3-(2,6-diaminohexanoylamino)propanoate;dihydrochloride.

Molecular Properties

Compound Name3-(2,6-diaminohexanoylamino)propanoate;dihydrochloride
PubChem CID18763805
Molecular FormulaC9H20Cl2N3O3-
Molecular Weight289.18 g/mol
Exact Mass288.09
IUPAC Name3-(2,6-diaminohexanoylamino)propanoate;dihydrochloride
SMILESCl.Cl.NCCCCC(N)C(=O)NCCC(=O)[O-]
InChIInChI=1S/C9H19N3O3.2ClH/c10-5-2-1-3-7(11)9(15)12-6-4-8(13)14;;/h7H,1-6,10-11H2,(H,12,15)(H,13,14);2*1H/p-1
InChIKeyPXQDJQSWBSTJQR-UHFFFAOYSA-M
XLogP-1.46
TPSA121.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.18
LogP ≤ 5-1.46
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

3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;dihydrochloride
CID 87503662
(2S)-2,6-diamino-N-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethyl]hexanamide
CID 57079658
2,6-diamino-N-[10-(2,6-diaminohexanoylamino)decyl]hexanamide
CID 4011235
(2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide
CID 100984594
3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;oxalic acid
CID 87503030
(2S)-2,6-diamino-N-[4-(4-aminobutylamino)butyl]hexanamide
CID 11022527
(2S)-2,6-diamino-N-(methoxymethyl)hexanamide
CID 166782111
(2S)-2,6-diamino-N-[(5S)-5-amino-6-oxoheptyl]hexanamide
CID 89285466
2-aminobutanedioic acid;3-(2,6-diaminohexanoylamino)propanoic acid
CID 174603133
(2R)-2,6-diamino-N-dodecylhexanamide
CID 10663029
2,6-diamino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]hexanamide
CID 23400695
(2S)-2,6-diamino-N-hexadecylhexanamide
CID 10595298

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-diaminohexanoylamino)propanoate;dihydrochloride?
The IUPAC name of 3-(2,6-diaminohexanoylamino)propanoate;dihydrochloride (CID 18763805) is 3-(2,6-diaminohexanoylamino)propanoate;dihydrochloride.
What is the SMILES notation for 3-(2,6-diaminohexanoylamino)propanoate;dihydrochloride?
The canonical SMILES for 3-(2,6-diaminohexanoylamino)propanoate;dihydrochloride is Cl.Cl.NCCCCC(N)C(=O)NCCC(=O)[O-].
What is the InChIKey of 3-(2,6-diaminohexanoylamino)propanoate;dihydrochloride?
The InChIKey is PXQDJQSWBSTJQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H19N3O3.2ClH/c10-5-2-1-3-7(11)9(15)12-6-4-8(13)14;;/h7H,1-6,10-11H2,(H,12,15)(H,13,14);2*1H/p-1.
What are the key properties of 3-(2,6-diaminohexanoylamino)propanoate;dihydrochloride?
3-(2,6-diaminohexanoylamino)propanoate;dihydrochloride has a molecular weight of 289.18 g/mol, XLogP of -1.46, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-diaminohexanoylamino)propanoate;dihydrochloride is sourced from PubChem (CID 18763805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).