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

C10H19N3O6 — CID 59121423

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

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

4-amino-2-[(3-amino-1-carboxypropyl)-(1-hydroperoxyethenyl)amino]butanoic acid (PubChem CID 59121423) has the molecular formula C10H19N3O6 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-amino-2-[(3-amino-1-carboxypropyl)-(1-hydroperoxyethenyl)amino]butanoic acid.

Molecular Properties

Compound Name4-amino-2-[(3-amino-1-carboxypropyl)-(1-hydroperoxyethenyl)amino]butanoic acid
PubChem CID59121423
Molecular FormulaC10H19N3O6
Molecular Weight277.28 g/mol
Exact Mass277.13
IUPAC Name4-amino-2-[(3-amino-1-carboxypropyl)-(1-hydroperoxyethenyl)amino]butanoic acid
SMILESC=C(OO)N(C(CCN)C(=O)O)C(CCN)C(=O)O
InChIInChI=1S/C10H19N3O6/c1-6(19-18)13(7(2-4-11)9(14)15)8(3-5-12)10(16)17/h7-8,18H,1-5,11-12H2,(H,14,15)(H,16,17)
InChIKeyZODKNUCJPCNHET-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'}

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Related Compounds

Nicotianamine
CID 9882882
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid
CID 3450503
2-({2-[Bis(carboxymethyl)amino]ethyl-(carboxymethyl)}amino)acetic acid
CID 87394782
(S,R,R)-nicotianamine
CID 12125542
(R,S,S)-Nicotianamine
CID 13892427
(R,R,R)-nicotianamine
CID 16048623
2-Amino-4-[[1-carboxy-3-[1-carboxyethyl(methyl)amino]propyl]amino]butanoic acid
CID 14134939
(2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxyethyl]-methylamino]propyl]amino]butanoic acid
CID 14134940
2-Amino-4-[carboxymethyl(methyl)amino]butanoic acid
CID 14354103
4-[Carboxymethyl-[4-[carboxymethyl(1-hydroperoxyethenyl)amino]butyl]amino]butanoic acid
CID 20789803
N-[3-amino-1-carboxypropyl]-iminodiacetic acid
CID 21922526
4-Amino-2-(diethylamino)butanoic acid
CID 23009776

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(3-amino-1-carboxypropyl)-(1-hydroperoxyethenyl)amino]butanoic acid?
The IUPAC name of 4-amino-2-[(3-amino-1-carboxypropyl)-(1-hydroperoxyethenyl)amino]butanoic acid (CID 59121423) is 4-amino-2-[(3-amino-1-carboxypropyl)-(1-hydroperoxyethenyl)amino]butanoic acid.
What is the SMILES notation for 4-amino-2-[(3-amino-1-carboxypropyl)-(1-hydroperoxyethenyl)amino]butanoic acid?
The canonical SMILES for 4-amino-2-[(3-amino-1-carboxypropyl)-(1-hydroperoxyethenyl)amino]butanoic acid is C=C(OO)N(C(CCN)C(=O)O)C(CCN)C(=O)O.
What is the InChIKey of 4-amino-2-[(3-amino-1-carboxypropyl)-(1-hydroperoxyethenyl)amino]butanoic acid?
The InChIKey is ZODKNUCJPCNHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O6/c1-6(19-18)13(7(2-4-11)9(14)15)8(3-5-12)10(16)17/h7-8,18H,1-5,11-12H2,(H,14,15)(H,16,17).
What are the key properties of 4-amino-2-[(3-amino-1-carboxypropyl)-(1-hydroperoxyethenyl)amino]butanoic acid?
4-amino-2-[(3-amino-1-carboxypropyl)-(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-2-[(3-amino-1-carboxypropyl)-(1-hydroperoxyethenyl)amino]butanoic acid is sourced from PubChem (CID 59121423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).