2-[(4-amino-4-carboxybutanoyl)amino]ethylperoxy-hydroxy-oxoazanium

C7H14N3O7+ — CID 123503201

IUPAC2-[(4-amino-4-carboxybutanoyl)amino]ethylperoxy-hydroxy-oxoazanium
SMILESNC(CCC(=O)NCCOO[N+](=O)O)C(=O)O
InChIInChI=1S/C7H13N3O7/c8-5(7(12)13)1-2-6(11)9-3-4-16-17-10(14)15/h5H,1-4,8H2,(H2-,9,11,12,13,14,15)/p+1
InChIKeyCTWJUKFVDUWXBZ-UHFFFAOYSA-O
MW252.20 g/mol
LogP-1.67
Rot. Bonds9

About 2-[(4-amino-4-carboxybutanoyl)amino]ethylperoxy-hydroxy-oxoazanium

2-[(4-amino-4-carboxybutanoyl)amino]ethylperoxy-hydroxy-oxoazanium (PubChem CID 123503201) has the molecular formula C7H14N3O7+ and a molecular weight of 252.20 g/mol. Its IUPAC name is 2-[(4-amino-4-carboxybutanoyl)amino]ethylperoxy-hydroxy-oxoazanium.

Molecular Properties

Compound Name2-[(4-amino-4-carboxybutanoyl)amino]ethylperoxy-hydroxy-oxoazanium
PubChem CID123503201
Molecular FormulaC7H14N3O7+
Molecular Weight252.20 g/mol
Exact Mass252.08
IUPAC Name2-[(4-amino-4-carboxybutanoyl)amino]ethylperoxy-hydroxy-oxoazanium
SMILESNC(CCC(=O)NCCOO[N+](=O)O)C(=O)O
InChIInChI=1S/C7H13N3O7/c8-5(7(12)13)1-2-6(11)9-3-4-16-17-10(14)15/h5H,1-4,8H2,(H2-,9,11,12,13,14,15)/p+1
InChIKeyCTWJUKFVDUWXBZ-UHFFFAOYSA-O
XLogP-1.67
TPSA151.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 5-1.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-[2-[3-[2-[(4-amino-4-carboxybutanoyl)amino]ethoxy]-2,2-dimethyl-3-oxopropanoyl]oxyethylamino]-5-oxopentanoic acid
CID 58463544
(2S)-2-amino-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(2-oxopropylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 130250263
magnesium bis(3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propanoate)
CID 139643109
2-amino-5-(ethylamino)-5-oxopentanoic acid;hydrochloride
CID 73408744
2-amino-5-[[8-[(8-amino-8-oxooctyl)amino]-8-oxooctyl]amino]-5-oxopentanoic acid;sulfane
CID 158644391
(2S)-2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-5-oxopentanoic acid
CID 170607216
(2S)-2-amino-5-[[(2R)-2-carboxypropyl]amino]-5-oxopentanoic acid
CID 163083327
(2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-hydrazinyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 142518789
(2S)-2-amino-5-[(4-formyloxy-3-methylbutyl)amino]-5-oxopentanoic acid
CID 139475162
(2S)-2-amino-5-[3-(4-aminobutylamino)propylamino]-5-oxopentanoic acid
CID 54491991
2-amino-5-[[3-[carboxy(methyl)amino]-3-oxopropyl]amino]-5-oxopentanoic acid
CID 173061748
16-[2-[2-[2-[2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid
CID 88854721

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-4-carboxybutanoyl)amino]ethylperoxy-hydroxy-oxoazanium?
The IUPAC name of 2-[(4-amino-4-carboxybutanoyl)amino]ethylperoxy-hydroxy-oxoazanium (CID 123503201) is 2-[(4-amino-4-carboxybutanoyl)amino]ethylperoxy-hydroxy-oxoazanium.
What is the SMILES notation for 2-[(4-amino-4-carboxybutanoyl)amino]ethylperoxy-hydroxy-oxoazanium?
The canonical SMILES for 2-[(4-amino-4-carboxybutanoyl)amino]ethylperoxy-hydroxy-oxoazanium is NC(CCC(=O)NCCOO[N+](=O)O)C(=O)O.
What is the InChIKey of 2-[(4-amino-4-carboxybutanoyl)amino]ethylperoxy-hydroxy-oxoazanium?
The InChIKey is CTWJUKFVDUWXBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H13N3O7/c8-5(7(12)13)1-2-6(11)9-3-4-16-17-10(14)15/h5H,1-4,8H2,(H2-,9,11,12,13,14,15)/p+1.
What are the key properties of 2-[(4-amino-4-carboxybutanoyl)amino]ethylperoxy-hydroxy-oxoazanium?
2-[(4-amino-4-carboxybutanoyl)amino]ethylperoxy-hydroxy-oxoazanium has a molecular weight of 252.20 g/mol, XLogP of -1.67, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-4-carboxybutanoyl)amino]ethylperoxy-hydroxy-oxoazanium is sourced from PubChem (CID 123503201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).