2-[[amino-[2-hydroperoxyethyl(methyl)amino]methylidene]amino]propanoic acid

C7H15N3O4 — CID 54314946

IUPAC2-[[amino-[2-hydroperoxyethyl(methyl)amino]methylidene]amino]propanoic acid
SMILESCC(/N=C(\N)N(C)CCOO)C(=O)O
InChIInChI=1S/C7H15N3O4/c1-5(6(11)12)9-7(8)10(2)3-4-14-13/h5,13H,3-4H2,1-2H3,(H2,8,9)(H,11,12)
InChIKeySNNDQBISYNWURO-UHFFFAOYSA-N
MW205.21 g/mol
LogP-0.80
Rot. Bonds5

About 2-[[amino-[2-hydroperoxyethyl(methyl)amino]methylidene]amino]propanoic acid

2-[[amino-[2-hydroperoxyethyl(methyl)amino]methylidene]amino]propanoic acid (PubChem CID 54314946) has the molecular formula C7H15N3O4 and a molecular weight of 205.21 g/mol. Its IUPAC name is 2-[[amino-[2-hydroperoxyethyl(methyl)amino]methylidene]amino]propanoic acid.

Molecular Properties

Compound Name2-[[amino-[2-hydroperoxyethyl(methyl)amino]methylidene]amino]propanoic acid
PubChem CID54314946
Molecular FormulaC7H15N3O4
Molecular Weight205.21 g/mol
Exact Mass205.11
IUPAC Name2-[[amino-[2-hydroperoxyethyl(methyl)amino]methylidene]amino]propanoic acid
SMILESCC(/N=C(\N)N(C)CCOO)C(=O)O
InChIInChI=1S/C7H15N3O4/c1-5(6(11)12)9-7(8)10(2)3-4-14-13/h5,13H,3-4H2,1-2H3,(H2,8,9)(H,11,12)
InChIKeySNNDQBISYNWURO-UHFFFAOYSA-N
XLogP-0.80
TPSA108.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-(diaminomethylideneamino)propanoic acid;hydrate
CID 141309019
4-[2-methoxyethyl(methyl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497960
1-(2-methoxyethyl)-1-methyl-2-(2-methylpropyl)guanidine
CID 62362563
(2S)-2-[[amino(hydrazinyl)methylidene]amino]propanoic acid
CID 142796198
(2S)-2-amino-5-[[(E)-N'-hydroxycarbamimidoyl]-methylamino]pentanoic acid;dihydrochloride
CID 24787823
2-[(1-methoxy-3-methylbutylidene)amino]propanoic acid
CID 87684910
(2S)-2-[carbamoyl(methyl)amino]propanoic acid
CID 94520574
4-[carbamohydrazonoyl(methyl)amino]butanoic acid
CID 57260967
3-[2-methoxyethyl(methyl)amino]-2-methylbutanoic acid
CID 79407111
2-[methyl-(N'-methylcarbamimidoyl)amino]propanoic acid
CID 145181613
2-[[N'-(1-hydroxydodecyl)carbamimidoyl]-methylamino]acetic acid
CID 174516314
4-(3-carboxy-2-methylbutanoyl)oxy-2,3-dimethyl-4-oxobutanoic acid
CID 88750735

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[2-hydroperoxyethyl(methyl)amino]methylidene]amino]propanoic acid?
The IUPAC name of 2-[[amino-[2-hydroperoxyethyl(methyl)amino]methylidene]amino]propanoic acid (CID 54314946) is 2-[[amino-[2-hydroperoxyethyl(methyl)amino]methylidene]amino]propanoic acid.
What is the SMILES notation for 2-[[amino-[2-hydroperoxyethyl(methyl)amino]methylidene]amino]propanoic acid?
The canonical SMILES for 2-[[amino-[2-hydroperoxyethyl(methyl)amino]methylidene]amino]propanoic acid is CC(/N=C(\N)N(C)CCOO)C(=O)O.
What is the InChIKey of 2-[[amino-[2-hydroperoxyethyl(methyl)amino]methylidene]amino]propanoic acid?
The InChIKey is SNNDQBISYNWURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O4/c1-5(6(11)12)9-7(8)10(2)3-4-14-13/h5,13H,3-4H2,1-2H3,(H2,8,9)(H,11,12).
What are the key properties of 2-[[amino-[2-hydroperoxyethyl(methyl)amino]methylidene]amino]propanoic acid?
2-[[amino-[2-hydroperoxyethyl(methyl)amino]methylidene]amino]propanoic acid has a molecular weight of 205.21 g/mol, XLogP of -0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[2-hydroperoxyethyl(methyl)amino]methylidene]amino]propanoic acid is sourced from PubChem (CID 54314946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).