4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid

C13H25N5O5S — CID 18222400

IUPAC4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid
SMILESNCCCCC(N)C(=O)NC(CS)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C13H25N5O5S/c14-4-2-1-3-7(15)11(20)18-9(6-24)12(21)17-8(13(22)23)5-10(16)19/h7-9,24H,1-6,14-15H2,(H2,16,19)(H,17,21)(H,18,20)(H,22,23)
InChIKeyXTONYTDATVADQH-UHFFFAOYSA-N
MW363.44 g/mol
LogP-2.70
Rot. Bonds12

About 4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid (PubChem CID 18222400) has the molecular formula C13H25N5O5S and a molecular weight of 363.44 g/mol. Its IUPAC name is 4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid
PubChem CID18222400
Molecular FormulaC13H25N5O5S
Molecular Weight363.44 g/mol
Exact Mass363.16
IUPAC Name4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid
SMILESNCCCCC(N)C(=O)NC(CS)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C13H25N5O5S/c14-4-2-1-3-7(15)11(20)18-9(6-24)12(21)17-8(13(22)23)5-10(16)19/h7-9,24H,1-6,14-15H2,(H2,16,19)(H,17,21)(H,18,20)(H,22,23)
InChIKeyXTONYTDATVADQH-UHFFFAOYSA-N
XLogP-2.70
TPSA190.63 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.44
LogP ≤ 5-2.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-amino-2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
CID 18306706
4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
CID 18218223
3-amino-4-[[1-[[6-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18248322
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 145456592
2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]butanedioic acid
CID 18222363
4-amino-5-[[6-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 22697073
4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 18304140
2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-sulfanylpropanoic acid
CID 18222521
3-amino-4-[[4-amino-1-[[6-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18247527
2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18303950
2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18303939
2-[[6-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]butanedioic acid
CID 18255506

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid (CID 18222400) is 4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid is NCCCCC(N)C(=O)NC(CS)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid?
The InChIKey is XTONYTDATVADQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5O5S/c14-4-2-1-3-7(15)11(20)18-9(6-24)12(21)17-8(13(22)23)5-10(16)19/h7-9,24H,1-6,14-15H2,(H2,16,19)(H,17,21)(H,18,20)(H,22,23).
What are the key properties of 4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 363.44 g/mol, XLogP of -2.70, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18222400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).