3-[(2-amino-2-oxoethyl)disulfanyl]-2-(4-azidobutanoylamino)propanoic acid

C9H15N5O4S2 — CID 159199182

IUPAC3-[(2-amino-2-oxoethyl)disulfanyl]-2-(4-azidobutanoylamino)propanoic acid
SMILES[N-]=[N+]=NCCCC(=O)NC(CSSCC(N)=O)C(=O)O
InChIInChI=1S/C9H15N5O4S2/c10-7(15)5-20-19-4-6(9(17)18)13-8(16)2-1-3-12-14-11/h6H,1-5H2,(H2,10,15)(H,13,16)(H,17,18)
InChIKeyJABQJTBDXDASRS-UHFFFAOYSA-N
MW321.38 g/mol
LogP0.51
Rot. Bonds11

About 3-[(2-amino-2-oxoethyl)disulfanyl]-2-(4-azidobutanoylamino)propanoic acid

3-[(2-amino-2-oxoethyl)disulfanyl]-2-(4-azidobutanoylamino)propanoic acid (PubChem CID 159199182) has the molecular formula C9H15N5O4S2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-[(2-amino-2-oxoethyl)disulfanyl]-2-(4-azidobutanoylamino)propanoic acid.

Molecular Properties

Compound Name3-[(2-amino-2-oxoethyl)disulfanyl]-2-(4-azidobutanoylamino)propanoic acid
PubChem CID159199182
Molecular FormulaC9H15N5O4S2
Molecular Weight321.38 g/mol
Exact Mass321.06
IUPAC Name3-[(2-amino-2-oxoethyl)disulfanyl]-2-(4-azidobutanoylamino)propanoic acid
SMILES[N-]=[N+]=NCCCC(=O)NC(CSSCC(N)=O)C(=O)O
InChIInChI=1S/C9H15N5O4S2/c10-7(15)5-20-19-4-6(9(17)18)13-8(16)2-1-3-12-14-11/h6H,1-5H2,(H2,10,15)(H,13,16)(H,17,18)
InChIKeyJABQJTBDXDASRS-UHFFFAOYSA-N
XLogP0.51
TPSA158.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 3-[(2-amino-2-oxoethyl)disulfanyl]-2-(4-azidobutanoylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-6-azido-2-(4-azidobutanoylamino)hexanoic acid
CID 164574979
(2S)-6-azido-2-(4-azidobutanoylamino)hexanoic acid
CID 164574815
(2S)-5-amino-2-[[(1S)-4-[[(1S)-4-azido-1-carboxybutyl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxopentanoic acid
CID 154608077
(2S)-2-(4-azidobutanoylamino)propanoic acid
CID 168749789
2-amino-3-[[1-amino-3-(9H-fluoren-9-ylmethoxy)-1,3-dioxopropan-2-yl]disulfanyl]propanoic acid;3-[[1-amino-3-(9H-fluoren-9-ylmethoxy)-1,3-dioxopropan-2-yl]disulfanyl]-2-(4-azidobutanoylamino)propanoic acid;3-[(2-amino-2-oxoethyl)disulfanyl]-2-(4-azidobutanoylamino)propanoic acid;9H-fluoren-9-ylmethyl 3-amino-3-oxo-2-sulfanylpropanoate;9H-fluoren-9-ylmethyl propanoate
CID 159199181
2-[2-(4-azidobutanoylamino)propanoylamino]pentanedioic acid
CID 122616995
(2R)-3-[[(2R)-2-carboxy-2-(octanoylamino)ethyl]disulfanyl]-2-(octanoylamino)propanoic acid
CID 21124886
3-[[2-carboxy-2-(decanoylamino)ethyl]disulfanyl]-2-(decanoylamino)propanoic acid
CID 23185098
2-amino-3-[[2-carboxy-2-(octadecanoylamino)ethyl]disulfanyl]propanoic acid
CID 123526268
5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid
CID 22096663
(2S)-2-amino-5-[[(1R)-2-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 14253338
3-[[2-carboxy-2-[14-(dimethylamino)tetradecanoylamino]ethyl]disulfanyl]-2-[14-(dimethylamino)tetradecanoylamino]propanoic acid
CID 89495813

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-2-oxoethyl)disulfanyl]-2-(4-azidobutanoylamino)propanoic acid?
The IUPAC name of 3-[(2-amino-2-oxoethyl)disulfanyl]-2-(4-azidobutanoylamino)propanoic acid (CID 159199182) is 3-[(2-amino-2-oxoethyl)disulfanyl]-2-(4-azidobutanoylamino)propanoic acid.
What is the SMILES notation for 3-[(2-amino-2-oxoethyl)disulfanyl]-2-(4-azidobutanoylamino)propanoic acid?
The canonical SMILES for 3-[(2-amino-2-oxoethyl)disulfanyl]-2-(4-azidobutanoylamino)propanoic acid is [N-]=[N+]=NCCCC(=O)NC(CSSCC(N)=O)C(=O)O.
What is the InChIKey of 3-[(2-amino-2-oxoethyl)disulfanyl]-2-(4-azidobutanoylamino)propanoic acid?
The InChIKey is JABQJTBDXDASRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O4S2/c10-7(15)5-20-19-4-6(9(17)18)13-8(16)2-1-3-12-14-11/h6H,1-5H2,(H2,10,15)(H,13,16)(H,17,18).
What are the key properties of 3-[(2-amino-2-oxoethyl)disulfanyl]-2-(4-azidobutanoylamino)propanoic acid?
3-[(2-amino-2-oxoethyl)disulfanyl]-2-(4-azidobutanoylamino)propanoic acid has a molecular weight of 321.38 g/mol, XLogP of 0.51, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-2-oxoethyl)disulfanyl]-2-(4-azidobutanoylamino)propanoic acid is sourced from PubChem (CID 159199182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).