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

C12H24N4O4S2 — CID 18219834

IUPAC6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoic acid
SMILESNCCCCC(NC(=O)C(CS)NC(=O)C(N)CS)C(=O)O
InChIInChI=1S/C12H24N4O4S2/c13-4-2-1-3-8(12(19)20)15-11(18)9(6-22)16-10(17)7(14)5-21/h7-9,21-22H,1-6,13-14H2,(H,15,18)(H,16,17)(H,19,20)
InChIKeyLWTTURISBKEVAC-UHFFFAOYSA-N
MW352.48 g/mol
LogP-1.64
Rot. Bonds11

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

6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoic acid (PubChem CID 18219834) has the molecular formula C12H24N4O4S2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoic acid
PubChem CID18219834
Molecular FormulaC12H24N4O4S2
Molecular Weight352.48 g/mol
Exact Mass352.12
IUPAC Name6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoic acid
SMILESNCCCCC(NC(=O)C(CS)NC(=O)C(N)CS)C(=O)O
InChIInChI=1S/C12H24N4O4S2/c13-4-2-1-3-8(12(19)20)15-11(18)9(6-22)16-10(17)7(14)5-21/h7-9,21-22H,1-6,13-14H2,(H,15,18)(H,16,17)(H,19,20)
InChIKeyLWTTURISBKEVAC-UHFFFAOYSA-N
XLogP-1.64
TPSA147.54 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 5-1.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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-amino-3-sulfanylpropanoyl)amino]hexanoic acid
CID 19900079
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]-4-carboxybutanoyl]amino]hexanoic acid
CID 18219853
6-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 18256592
2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-sulfanylpropanoic acid
CID 18222521
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]propanoylamino]hexanoic acid
CID 18219754
6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 18248172
2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18258966
6-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 18256552
2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18258939

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoic acid?
The IUPAC name of 6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoic acid (CID 18219834) is 6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoic acid?
The canonical SMILES for 6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(CS)NC(=O)C(N)CS)C(=O)O.
What is the InChIKey of 6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoic acid?
The InChIKey is LWTTURISBKEVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O4S2/c13-4-2-1-3-8(12(19)20)15-11(18)9(6-22)16-10(17)7(14)5-21/h7-9,21-22H,1-6,13-14H2,(H,15,18)(H,16,17)(H,19,20).
What are the key properties of 6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoic acid?
6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoic acid has a molecular weight of 352.48 g/mol, XLogP of -1.64, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 18219834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).