3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;dihydrochloride

C9H21Cl2N3O3 — CID 87503662

IUPAC3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;dihydrochloride
SMILESCl.Cl.NCCCC[C@H](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/t7-;;/m0../s1
InChIKeyPXQDJQSWBSTJQR-KLXURFKVSA-N
MW290.19 g/mol
LogP-0.12
Rot. Bonds8

About 3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;dihydrochloride

3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;dihydrochloride (PubChem CID 87503662) has the molecular formula C9H21Cl2N3O3 and a molecular weight of 290.19 g/mol. Its IUPAC name is 3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;dihydrochloride
PubChem CID87503662
Molecular FormulaC9H21Cl2N3O3
Molecular Weight290.19 g/mol
Exact Mass289.10
IUPAC Name3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;dihydrochloride
SMILESCl.Cl.NCCCC[C@H](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/t7-;;/m0../s1
InChIKeyPXQDJQSWBSTJQR-KLXURFKVSA-N
XLogP-0.12
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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;oxalic acid
CID 87503030
2-aminobutanedioic acid;3-(2,6-diaminohexanoylamino)propanoic acid
CID 174603133
(2S)-2,6-diamino-N-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethyl]hexanamide
CID 57079658
3-(2,6-diaminohexanoylamino)propanoate;dihydrochloride
CID 18763805
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-[(6-acetamido-2-aminohexanoyl)amino]propanoic acid
CID 175463693
(2S)-2,6-diamino-N-[4-(4-aminobutylamino)butyl]hexanamide
CID 11022527
5-(2,5-diaminopentanoylamino)pentanoic acid;dichloroplatinum
CID 144749170
(2S)-2,6-diamino-N-[(5S)-5-amino-6-oxoheptyl]hexanamide
CID 89285466
magnesium;2-[[(2S)-2,6-diaminohexanoyl]amino]acetic acid;hydride
CID 174953341
2,6-diamino-N-prop-2-ynylhexanamide
CID 118953139

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;dihydrochloride?
The IUPAC name of 3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;dihydrochloride (CID 87503662) is 3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;dihydrochloride.
What is the SMILES notation for 3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;dihydrochloride?
The canonical SMILES for 3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;dihydrochloride is Cl.Cl.NCCCC[C@H](N)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;dihydrochloride?
The InChIKey is PXQDJQSWBSTJQR-KLXURFKVSA-N. 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/t7-;;/m0../s1.
What are the key properties of 3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;dihydrochloride?
3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;dihydrochloride has a molecular weight of 290.19 g/mol, XLogP of -0.12, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;dihydrochloride is sourced from PubChem (CID 87503662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).