6-amino-2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]hexanoic acid

C19H35N5O7S — CID 18310351

IUPAC6-amino-2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]hexanoic acid
SMILESCSCCC(N)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C19H35N5O7S/c1-11(22-17(28)12(21)8-10-32-2)16(27)23-13(6-7-15(25)26)18(29)24-14(19(30)31)5-3-4-9-20/h11-14H,3-10,20-21H2,1-2H3,(H,22,28)(H,23,27)(H,24,29)(H,25,26)(H,30,31)
InChIKeyLGKRXFSKYLXNDZ-UHFFFAOYSA-N
MW477.58 g/mol
LogP-1.38
Rot. Bonds17

About 6-amino-2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]hexanoic acid

6-amino-2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]hexanoic acid (PubChem CID 18310351) has the molecular formula C19H35N5O7S and a molecular weight of 477.58 g/mol. Its IUPAC name is 6-amino-2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]hexanoic acid
PubChem CID18310351
Molecular FormulaC19H35N5O7S
Molecular Weight477.58 g/mol
Exact Mass477.23
IUPAC Name6-amino-2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]hexanoic acid
SMILESCSCCC(N)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C19H35N5O7S/c1-11(22-17(28)12(21)8-10-32-2)16(27)23-13(6-7-15(25)26)18(29)24-14(19(30)31)5-3-4-9-20/h11-14H,3-10,20-21H2,1-2H3,(H,22,28)(H,23,27)(H,24,29)(H,25,26)(H,30,31)
InChIKeyLGKRXFSKYLXNDZ-UHFFFAOYSA-N
XLogP-1.38
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 5-1.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-amino-2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

6-amino-2-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]hexanoic acid
CID 22697395
6-amino-2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]hexanoic acid
CID 18311450
5-amino-2-[[6-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid
CID 18310466
2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]pentanedioic acid
CID 18311664
5-[[6-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxohexan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
CID 18304521
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanedioic acid
CID 11490917
2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]pentanedioic acid
CID 18302548
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18310343
2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]pentanedioic acid
CID 18222677
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-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 18304699

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]hexanoic acid?
The IUPAC name of 6-amino-2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]hexanoic acid (CID 18310351) is 6-amino-2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]hexanoic acid?
The canonical SMILES for 6-amino-2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]hexanoic acid is CSCCC(N)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)O.
What is the InChIKey of 6-amino-2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]hexanoic acid?
The InChIKey is LGKRXFSKYLXNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O7S/c1-11(22-17(28)12(21)8-10-32-2)16(27)23-13(6-7-15(25)26)18(29)24-14(19(30)31)5-3-4-9-20/h11-14H,3-10,20-21H2,1-2H3,(H,22,28)(H,23,27)(H,24,29)(H,25,26)(H,30,31).
What are the key properties of 6-amino-2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]hexanoic acid?
6-amino-2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]hexanoic acid has a molecular weight of 477.58 g/mol, XLogP of -1.38, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]hexanoic acid is sourced from PubChem (CID 18310351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).