2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoic acid

C14H28N4O5S — CID 18222902

IUPAC2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoic acid
SMILESCSCCC(N)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C14H28N4O5S/c1-24-7-5-9(16)12(20)17-10(4-2-3-6-15)13(21)18-11(8-19)14(22)23/h9-11,19H,2-8,15-16H2,1H3,(H,17,20)(H,18,21)(H,22,23)
InChIKeyCGUYGMFQZCYJSG-UHFFFAOYSA-N
MW364.47 g/mol
LogP-1.76
Rot. Bonds13

About 2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoic acid

2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18222902) has the molecular formula C14H28N4O5S and a molecular weight of 364.47 g/mol. Its IUPAC name is 2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoic acid
PubChem CID18222902
Molecular FormulaC14H28N4O5S
Molecular Weight364.47 g/mol
Exact Mass364.18
IUPAC Name2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoic acid
SMILESCSCCC(N)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C14H28N4O5S/c1-24-7-5-9(16)12(20)17-10(4-2-3-6-15)13(21)18-11(8-19)14(22)23/h9-11,19H,2-8,15-16H2,1H3,(H,17,20)(H,18,21)(H,22,23)
InChIKeyCGUYGMFQZCYJSG-UHFFFAOYSA-N
XLogP-1.76
TPSA167.77 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.47
LogP ≤ 5-1.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 19998175
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]-4-methylsulfanylbutanoic acid
CID 18222899
2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
CID 19998223
2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
CID 19998219
2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18741815
2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]propanoic acid
CID 18222887
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoic acid
CID 145456994
2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18303359
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 71464640
6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CID 18251601
6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CID 18481866

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoic acid (CID 18222902) is 2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoic acid is CSCCC(N)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is CGUYGMFQZCYJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O5S/c1-24-7-5-9(16)12(20)17-10(4-2-3-6-15)13(21)18-11(8-19)14(22)23/h9-11,19H,2-8,15-16H2,1H3,(H,17,20)(H,18,21)(H,22,23).
What are the key properties of 2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoic acid?
2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 364.47 g/mol, XLogP of -1.76, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18222902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).