6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoic acid

C9H19N3O3S — CID 19900079

IUPAC6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoic acid
SMILESNCCCCC(NC(=O)C(N)CS)C(=O)O
InChIInChI=1S/C9H19N3O3S/c10-4-2-1-3-7(9(14)15)12-8(13)6(11)5-16/h6-7,16H,1-5,10-11H2,(H,12,13)(H,14,15)
InChIKeyWXOFKRKAHJQKLT-UHFFFAOYSA-N
MW249.34 g/mol
LogP-1.06
Rot. Bonds8

About 6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoic acid

6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoic acid (PubChem CID 19900079) has the molecular formula C9H19N3O3S and a molecular weight of 249.34 g/mol. Its IUPAC name is 6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoic acid
PubChem CID19900079
Molecular FormulaC9H19N3O3S
Molecular Weight249.34 g/mol
Exact Mass249.11
IUPAC Name6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoic acid
SMILESNCCCCC(NC(=O)C(N)CS)C(=O)O
InChIInChI=1S/C9H19N3O3S/c10-4-2-1-3-7(9(14)15)12-8(13)6(11)5-16/h6-7,16H,1-5,10-11H2,(H,12,13)(H,14,15)
InChIKeyWXOFKRKAHJQKLT-UHFFFAOYSA-N
XLogP-1.06
TPSA118.44 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 5-1.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoic acid
CID 18219834
(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
2-[[6-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
CID 18259098
6-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]hexanoic acid
CID 18219754
6-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 18256592
6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 18219853
2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18258939
6-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 18256552
6-amino-2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid
CID 18258705
6-amino-2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 18259125
6-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 18259524
2-[[6-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18259106

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoic acid?
The IUPAC name of 6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoic acid (CID 19900079) is 6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoic acid?
The canonical SMILES for 6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoic acid is NCCCCC(NC(=O)C(N)CS)C(=O)O.
What is the InChIKey of 6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoic acid?
The InChIKey is WXOFKRKAHJQKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O3S/c10-4-2-1-3-7(9(14)15)12-8(13)6(11)5-16/h6-7,16H,1-5,10-11H2,(H,12,13)(H,14,15).
What are the key properties of 6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoic acid?
6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoic acid has a molecular weight of 249.34 g/mol, XLogP of -1.06, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoic acid is sourced from PubChem (CID 19900079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).