2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid

C15H30N4O5S — CID 18222550

IUPAC2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
SMILESCSCCC(NC(=O)C(N)CCCCN)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C15H30N4O5S/c1-9(20)12(15(23)24)19-14(22)11(6-8-25-2)18-13(21)10(17)5-3-4-7-16/h9-12,20H,3-8,16-17H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)
InChIKeyIPSDPDAOSAEWCN-UHFFFAOYSA-N
MW378.50 g/mol
LogP-1.37
Rot. Bonds13

About 2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid

2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18222550) has the molecular formula C15H30N4O5S and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
PubChem CID18222550
Molecular FormulaC15H30N4O5S
Molecular Weight378.50 g/mol
Exact Mass378.19
IUPAC Name2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
SMILESCSCCC(NC(=O)C(N)CCCCN)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C15H30N4O5S/c1-9(20)12(15(23)24)19-14(22)11(6-8-25-2)18-13(21)10(17)5-3-4-7-16/h9-12,20H,3-8,16-17H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)
InChIKeyIPSDPDAOSAEWCN-UHFFFAOYSA-N
XLogP-1.37
TPSA167.77 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.50
LogP ≤ 5-1.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
CID 18310096
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 18308903
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 18308884
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18307379
4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
CID 18303831
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 71464640
2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 18307129
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
CID 18307149
5-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
CID 18304548
4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22697640
5-[[4-carboxy-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
CID 18304410
2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 18302558

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid (CID 18222550) is 2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid is CSCCC(NC(=O)C(N)CCCCN)C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is IPSDPDAOSAEWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O5S/c1-9(20)12(15(23)24)19-14(22)11(6-8-25-2)18-13(21)10(17)5-3-4-7-16/h9-12,20H,3-8,16-17H2,1-2H3,(H,18,21)(H,19,22)(H,23,24).
What are the key properties of 2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid?
2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 378.50 g/mol, XLogP of -1.37, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18222550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).