2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid

C16H31N5O6S — CID 18749570

IUPAC2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(CS)NC(=O)C(CCCCN)NC(=O)C(N)C(C)O)C(=O)O
InChIInChI=1S/C16H31N5O6S/c1-8(16(26)27)19-14(24)11(7-28)21-13(23)10(5-3-4-6-17)20-15(25)12(18)9(2)22/h8-12,22,28H,3-7,17-18H2,1-2H3,(H,19,24)(H,20,25)(H,21,23)(H,26,27)
InChIKeyXZPJKLHAVFLWQJ-UHFFFAOYSA-N
MW421.52 g/mol
LogP-2.69
Rot. Bonds13

About 2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid

2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid (PubChem CID 18749570) has the molecular formula C16H31N5O6S and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
PubChem CID18749570
Molecular FormulaC16H31N5O6S
Molecular Weight421.52 g/mol
Exact Mass421.20
IUPAC Name2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(CS)NC(=O)C(CCCCN)NC(=O)C(N)C(C)O)C(=O)O
InChIInChI=1S/C16H31N5O6S/c1-8(16(26)27)19-14(24)11(7-28)21-13(23)10(5-3-4-6-17)20-15(25)12(18)9(2)22/h8-12,22,28H,3-7,17-18H2,1-2H3,(H,19,24)(H,20,25)(H,21,23)(H,26,27)
InChIKeyXZPJKLHAVFLWQJ-UHFFFAOYSA-N
XLogP-2.69
TPSA196.87 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 5-2.69
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[6-amino-2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
CID 18749712
2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
CID 18751308
2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
CID 18749787
2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]pentanedioic acid
CID 18746918
2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18749689
2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
CID 18258954
2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoic acid
CID 18750107
3-amino-4-[[1-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18248320
4-amino-2-[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 18749492
2-[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 18749500
(3S)-3-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-4-[[(2R)-1-[[(2S)-6-amino-1-[[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 10260940
6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
CID 18746724

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid (CID 18749570) is 2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid is CC(NC(=O)C(CS)NC(=O)C(CCCCN)NC(=O)C(N)C(C)O)C(=O)O.
What is the InChIKey of 2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid?
The InChIKey is XZPJKLHAVFLWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O6S/c1-8(16(26)27)19-14(24)11(7-28)21-13(23)10(5-3-4-6-17)20-15(25)12(18)9(2)22/h8-12,22,28H,3-7,17-18H2,1-2H3,(H,19,24)(H,20,25)(H,21,23)(H,26,27).
What are the key properties of 2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid?
2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid has a molecular weight of 421.52 g/mol, XLogP of -2.69, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 18749570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).