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

C12H24N4O4S — CID 18219754

IUPAC6-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]hexanoic acid
SMILESCC(NC(=O)C(N)CS)C(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C12H24N4O4S/c1-7(15-11(18)8(14)6-21)10(17)16-9(12(19)20)4-2-3-5-13/h7-9,21H,2-6,13-14H2,1H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyDCJNIJAWIRPPBB-UHFFFAOYSA-N
MW320.42 g/mol
LogP-1.55
Rot. Bonds10

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

6-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]hexanoic acid (PubChem CID 18219754) has the molecular formula C12H24N4O4S and a molecular weight of 320.42 g/mol. Its IUPAC name is 6-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]hexanoic acid
PubChem CID18219754
Molecular FormulaC12H24N4O4S
Molecular Weight320.42 g/mol
Exact Mass320.15
IUPAC Name6-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]hexanoic acid
SMILESCC(NC(=O)C(N)CS)C(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C12H24N4O4S/c1-7(15-11(18)8(14)6-21)10(17)16-9(12(19)20)4-2-3-5-13/h7-9,21H,2-6,13-14H2,1H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyDCJNIJAWIRPPBB-UHFFFAOYSA-N
XLogP-1.55
TPSA147.54 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.42
LogP ≤ 5-1.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]hexanoic acid with MolForge

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Related Compounds

6-amino-2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]hexanoic acid
CID 18254696
6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoic acid
CID 19900079
6-amino-2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 18254736
2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
CID 18258954
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-[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 18258893
6-amino-2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]propanoylamino]hexanoic acid
CID 18257292
5-[[1-[[6-amino-1-[[1-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-oxopentanoic acid
CID 19599163
2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid
CID 18260691
6-amino-2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid
CID 18258705
2-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
CID 18298748

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]hexanoic acid?
The IUPAC name of 6-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]hexanoic acid (CID 18219754) is 6-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]hexanoic acid?
The canonical SMILES for 6-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]hexanoic acid is CC(NC(=O)C(N)CS)C(=O)NC(CCCCN)C(=O)O.
What is the InChIKey of 6-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]hexanoic acid?
The InChIKey is DCJNIJAWIRPPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O4S/c1-7(15-11(18)8(14)6-21)10(17)16-9(12(19)20)4-2-3-5-13/h7-9,21H,2-6,13-14H2,1H3,(H,15,18)(H,16,17)(H,19,20).
What are the key properties of 6-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]hexanoic acid?
6-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]hexanoic acid has a molecular weight of 320.42 g/mol, XLogP of -1.55, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]hexanoic acid is sourced from PubChem (CID 18219754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).