4-amino-3-[(1-amino-3-carboxypropan-2-yl)-(1-hydroperoxyethenyl)amino]butanoic acid

C10H19N3O6 — CID 59121434

IUPAC4-amino-3-[(1-amino-3-carboxypropan-2-yl)-(1-hydroperoxyethenyl)amino]butanoic acid
SMILESC=C(OO)N(C(CN)CC(=O)O)C(CN)CC(=O)O
InChIInChI=1S/C10H19N3O6/c1-6(19-18)13(7(4-11)2-9(14)15)8(5-12)3-10(16)17/h7-8,18H,1-5,11-12H2,(H,14,15)(H,16,17)
InChIKeyNTQLMXZDTVOFFC-UHFFFAOYSA-N
MW277.28 g/mol
LogP-1.15
Rot. Bonds10

About 4-amino-3-[(1-amino-3-carboxypropan-2-yl)-(1-hydroperoxyethenyl)amino]butanoic acid

4-amino-3-[(1-amino-3-carboxypropan-2-yl)-(1-hydroperoxyethenyl)amino]butanoic acid (PubChem CID 59121434) has the molecular formula C10H19N3O6 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-amino-3-[(1-amino-3-carboxypropan-2-yl)-(1-hydroperoxyethenyl)amino]butanoic acid.

Molecular Properties

Compound Name4-amino-3-[(1-amino-3-carboxypropan-2-yl)-(1-hydroperoxyethenyl)amino]butanoic acid
PubChem CID59121434
Molecular FormulaC10H19N3O6
Molecular Weight277.28 g/mol
Exact Mass277.13
IUPAC Name4-amino-3-[(1-amino-3-carboxypropan-2-yl)-(1-hydroperoxyethenyl)amino]butanoic acid
SMILESC=C(OO)N(C(CN)CC(=O)O)C(CN)CC(=O)O
InChIInChI=1S/C10H19N3O6/c1-6(19-18)13(7(4-11)2-9(14)15)8(5-12)3-10(16)17/h7-8,18H,1-5,11-12H2,(H,14,15)(H,16,17)
InChIKeyNTQLMXZDTVOFFC-UHFFFAOYSA-N
XLogP-1.15
TPSA159.34 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 5-1.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 4-amino-3-[(1-amino-3-carboxypropan-2-yl)-(1-hydroperoxyethenyl)amino]butanoic acid with MolForge

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Related Compounds

[3-Carboxy-2-(ethylamino)propyl]-trimethylazanium
CID 14234338
[(2R)-3-carboxy-2-(ethylamino)propyl]-trimethylazanium
CID 14234340
4-Amino-3-[(1-amino-3-carboxypropan-2-yl)amino]butanoic acid
CID 59121420
4-Amino-2-[(3-amino-1-carboxypropyl)-(1-hydroperoxyethenyl)amino]butanoic acid
CID 59121423
3-Amino-4-[bis(prop-2-enyl)amino]butanoic acid
CID 87569151
[(2S)-3-carboxy-2-(ethylamino)propyl]-trimethylazanium
CID 88607346
[3-Carboxy-2-(methylamino)propyl]-dimethyl-(trihydroxymethyl)azanium
CID 91000243
[3-Carboxy-2-(methylamino)propyl]-(1-hydroxyethenyl)-dimethylazanium
CID 91231862
[2-(Acetyloxymethylamino)-4-methoxy-4-oxobutyl]-(1-hydroxyethenyl)-dimethylazanium
CID 91343627
[3-Carboxy-2-(propylamino)propyl]-trimethylazanium
CID 165398879
4-Amino-3-(diethylamino)butanoic acid
CID 105435855
3-Amino-4-(diethylamino)butanoic acid
CID 105435858

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(1-amino-3-carboxypropan-2-yl)-(1-hydroperoxyethenyl)amino]butanoic acid?
The IUPAC name of 4-amino-3-[(1-amino-3-carboxypropan-2-yl)-(1-hydroperoxyethenyl)amino]butanoic acid (CID 59121434) is 4-amino-3-[(1-amino-3-carboxypropan-2-yl)-(1-hydroperoxyethenyl)amino]butanoic acid.
What is the SMILES notation for 4-amino-3-[(1-amino-3-carboxypropan-2-yl)-(1-hydroperoxyethenyl)amino]butanoic acid?
The canonical SMILES for 4-amino-3-[(1-amino-3-carboxypropan-2-yl)-(1-hydroperoxyethenyl)amino]butanoic acid is C=C(OO)N(C(CN)CC(=O)O)C(CN)CC(=O)O.
What is the InChIKey of 4-amino-3-[(1-amino-3-carboxypropan-2-yl)-(1-hydroperoxyethenyl)amino]butanoic acid?
The InChIKey is NTQLMXZDTVOFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O6/c1-6(19-18)13(7(4-11)2-9(14)15)8(5-12)3-10(16)17/h7-8,18H,1-5,11-12H2,(H,14,15)(H,16,17).
What are the key properties of 4-amino-3-[(1-amino-3-carboxypropan-2-yl)-(1-hydroperoxyethenyl)amino]butanoic acid?
4-amino-3-[(1-amino-3-carboxypropan-2-yl)-(1-hydroperoxyethenyl)amino]butanoic acid has a molecular weight of 277.28 g/mol, XLogP of -1.15, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(1-amino-3-carboxypropan-2-yl)-(1-hydroperoxyethenyl)amino]butanoic acid is sourced from PubChem (CID 59121434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).