(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoic acid

C14H28N4O4S — CID 145456994

IUPAC(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoic acid
SMILESCSCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C14H28N4O4S/c1-9(14(21)22)17-13(20)11(5-3-4-7-15)18-12(19)10(16)6-8-23-2/h9-11H,3-8,15-16H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)/t9-,10-,11-/m0/s1
InChIKeyUNPGTBHYKJOCCZ-DCAQKATOSA-N
MW348.47 g/mol
LogP-0.73
Rot. Bonds12

About (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoic acid

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoic acid (PubChem CID 145456994) has the molecular formula C14H28N4O4S and a molecular weight of 348.47 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoic acid
PubChem CID145456994
Molecular FormulaC14H28N4O4S
Molecular Weight348.47 g/mol
Exact Mass348.18
IUPAC Name(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoic acid
SMILESCSCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C14H28N4O4S/c1-9(14(21)22)17-13(20)11(5-3-4-7-15)18-12(19)10(16)6-8-23-2/h9-11H,3-8,15-16H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)/t9-,10-,11-/m0/s1
InChIKeyUNPGTBHYKJOCCZ-DCAQKATOSA-N
XLogP-0.73
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 5-0.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]propanoic acid
CID 18222887
2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
CID 19998219
4-amino-5-[[6-amino-1-[[1-(1-carboxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 22697225
6-amino-2-[[6-amino-2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 19998151
2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 18222902
2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18222899
2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 19998175
2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
CID 18307090
6-amino-2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]hexanoic acid
CID 18310351
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 18308884
6-amino-2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]hexanoic acid
CID 18311450
2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 18302949

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoic acid (CID 145456994) is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoic acid is CSCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoic acid?
The InChIKey is UNPGTBHYKJOCCZ-DCAQKATOSA-N. The full InChI is InChI=1S/C14H28N4O4S/c1-9(14(21)22)17-13(20)11(5-3-4-7-15)18-12(19)10(16)6-8-23-2/h9-11H,3-8,15-16H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)/t9-,10-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoic acid has a molecular weight of 348.47 g/mol, XLogP of -0.73, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoic acid is sourced from PubChem (CID 145456994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).