(2S)-6-amino-2-[[(2R)-2,3-diaminopropanoyl]amino]hexanoic acid;trihydrochloride

C9H23Cl3N4O3 — CID 11949492

IUPAC(2S)-6-amino-2-[[(2R)-2,3-diaminopropanoyl]amino]hexanoic acid;trihydrochloride
SMILESCl.Cl.Cl.NCCCC[C@H](NC(=O)[C@H](N)CN)C(=O)O
InChIInChI=1S/C9H20N4O3.3ClH/c10-4-2-1-3-7(9(15)16)13-8(14)6(12)5-11;;;/h6-7H,1-5,10-12H2,(H,13,14)(H,15,16);3*1H/t6-,7+;;;/m1.../s1
InChIKeyCKBQYIYTIVWTLS-YEIXYONGSA-N
MW341.67 g/mol
LogP-0.76
Rot. Bonds8

About (2S)-6-amino-2-[[(2R)-2,3-diaminopropanoyl]amino]hexanoic acid;trihydrochloride

(2S)-6-amino-2-[[(2R)-2,3-diaminopropanoyl]amino]hexanoic acid;trihydrochloride (PubChem CID 11949492) has the molecular formula C9H23Cl3N4O3 and a molecular weight of 341.67 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-2,3-diaminopropanoyl]amino]hexanoic acid;trihydrochloride.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2R)-2,3-diaminopropanoyl]amino]hexanoic acid;trihydrochloride
PubChem CID11949492
Molecular FormulaC9H23Cl3N4O3
Molecular Weight341.67 g/mol
Exact Mass340.08
IUPAC Name(2S)-6-amino-2-[[(2R)-2,3-diaminopropanoyl]amino]hexanoic acid;trihydrochloride
SMILESCl.Cl.Cl.NCCCC[C@H](NC(=O)[C@H](N)CN)C(=O)O
InChIInChI=1S/C9H20N4O3.3ClH/c10-4-2-1-3-7(9(15)16)13-8(14)6(12)5-11;;;/h6-7H,1-5,10-12H2,(H,13,14)(H,15,16);3*1H/t6-,7+;;;/m1.../s1
InChIKeyCKBQYIYTIVWTLS-YEIXYONGSA-N
XLogP-0.76
TPSA144.46 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.67
LogP ≤ 5-0.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(2,6-diaminohexanoylamino)pentanoic acid
CID 71340044
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 125032952
6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoic acid
CID 19900079
(2S)-6-amino-2-[[(2R)-2-amino-4-carboxybutanoyl]amino]hexanoic acid
CID 90943768
6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoic acid
CID 18219834
6-amino-2-[[(2S)-2-aminoheptanoyl]amino]hexanoic acid
CID 126760734
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CID 71359750
6-amino-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]hexanoic acid
CID 18411377
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175870305
6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CID 18308557
(2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid
CID 118056357
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 177464935

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2R)-2,3-diaminopropanoyl]amino]hexanoic acid;trihydrochloride?
The IUPAC name of (2S)-6-amino-2-[[(2R)-2,3-diaminopropanoyl]amino]hexanoic acid;trihydrochloride (CID 11949492) is (2S)-6-amino-2-[[(2R)-2,3-diaminopropanoyl]amino]hexanoic acid;trihydrochloride.
What is the SMILES notation for (2S)-6-amino-2-[[(2R)-2,3-diaminopropanoyl]amino]hexanoic acid;trihydrochloride?
The canonical SMILES for (2S)-6-amino-2-[[(2R)-2,3-diaminopropanoyl]amino]hexanoic acid;trihydrochloride is Cl.Cl.Cl.NCCCC[C@H](NC(=O)[C@H](N)CN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2R)-2,3-diaminopropanoyl]amino]hexanoic acid;trihydrochloride?
The InChIKey is CKBQYIYTIVWTLS-YEIXYONGSA-N. The full InChI is InChI=1S/C9H20N4O3.3ClH/c10-4-2-1-3-7(9(15)16)13-8(14)6(12)5-11;;;/h6-7H,1-5,10-12H2,(H,13,14)(H,15,16);3*1H/t6-,7+;;;/m1.../s1.
What are the key properties of (2S)-6-amino-2-[[(2R)-2,3-diaminopropanoyl]amino]hexanoic acid;trihydrochloride?
(2S)-6-amino-2-[[(2R)-2,3-diaminopropanoyl]amino]hexanoic acid;trihydrochloride has a molecular weight of 341.67 g/mol, XLogP of -0.76, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2R)-2,3-diaminopropanoyl]amino]hexanoic acid;trihydrochloride is sourced from PubChem (CID 11949492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).