2-[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]acetic acid

C16H31N5O5S — CID 18307057

IUPAC2-[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]acetic acid
SMILESCSCCC(NC(=O)C(N)CCCCN)C(=O)NC(C)C(=O)NCC(=O)O
InChIInChI=1S/C16H31N5O5S/c1-10(14(24)19-9-13(22)23)20-16(26)12(6-8-27-2)21-15(25)11(18)5-3-4-7-17/h10-12H,3-9,17-18H2,1-2H3,(H,19,24)(H,20,26)(H,21,25)(H,22,23)
InChIKeyLGSUDTAHLKCJRX-UHFFFAOYSA-N
MW405.52 g/mol
LogP-1.61
Rot. Bonds14

About 2-[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]acetic acid

2-[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]acetic acid (PubChem CID 18307057) has the molecular formula C16H31N5O5S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]acetic acid
PubChem CID18307057
Molecular FormulaC16H31N5O5S
Molecular Weight405.52 g/mol
Exact Mass405.20
IUPAC Name2-[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]acetic acid
SMILESCSCCC(NC(=O)C(N)CCCCN)C(=O)NC(C)C(=O)NCC(=O)O
InChIInChI=1S/C16H31N5O5S/c1-10(14(24)19-9-13(22)23)20-16(26)12(6-8-27-2)21-15(25)11(18)5-3-4-7-17/h10-12H,3-9,17-18H2,1-2H3,(H,19,24)(H,20,26)(H,21,25)(H,22,23)
InChIKeyLGSUDTAHLKCJRX-UHFFFAOYSA-N
XLogP-1.61
TPSA176.64 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 5-1.61
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-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoic acid
CID 18311666
2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 19998226
2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
CID 18305320
2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 19998246
2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18302572
(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-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]hexanoic acid
CID 22697395
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
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
2-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 18304699
2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
CID 18307090

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]acetic acid?
The IUPAC name of 2-[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]acetic acid (CID 18307057) is 2-[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]acetic acid.
What is the SMILES notation for 2-[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]acetic acid?
The canonical SMILES for 2-[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]acetic acid is CSCCC(NC(=O)C(N)CCCCN)C(=O)NC(C)C(=O)NCC(=O)O.
What is the InChIKey of 2-[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]acetic acid?
The InChIKey is LGSUDTAHLKCJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O5S/c1-10(14(24)19-9-13(22)23)20-16(26)12(6-8-27-2)21-15(25)11(18)5-3-4-7-17/h10-12H,3-9,17-18H2,1-2H3,(H,19,24)(H,20,26)(H,21,25)(H,22,23).
What are the key properties of 2-[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]acetic acid?
2-[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]acetic acid has a molecular weight of 405.52 g/mol, XLogP of -1.61, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]acetic acid is sourced from PubChem (CID 18307057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).