(diamino(114C)methylideneamino) (2S)-2-amino-4-(diaminomethylideneamino)oxybutaneperoxoate

C6H15N7O4 — CID 56625944

IUPAC(diamino(114C)methylideneamino) (2S)-2-amino-4-(diaminomethylideneamino)oxybutaneperoxoate
SMILESNC(N)=NOCC[C@H](N)C(=O)OON=[14C](N)N
InChIInChI=1S/C6H15N7O4/c7-3(1-2-15-12-5(8)9)4(14)16-17-13-6(10)11/h3H,1-2,7H2,(H4,8,9,12)(H4,10,11,13)/t3-/m0/s1/i6+2
InChIKeyLVPHMUGTASMUMI-ZGLVNURNSA-N
MW251.22 g/mol
LogP-3.43
Rot. Bonds7

About (diamino(114C)methylideneamino) (2S)-2-amino-4-(diaminomethylideneamino)oxybutaneperoxoate

(diamino(114C)methylideneamino) (2S)-2-amino-4-(diaminomethylideneamino)oxybutaneperoxoate (PubChem CID 56625944) has the molecular formula C6H15N7O4 and a molecular weight of 251.22 g/mol. Its IUPAC name is (diamino(114C)methylideneamino) (2S)-2-amino-4-(diaminomethylideneamino)oxybutaneperoxoate.

Molecular Properties

Compound Name(diamino(114C)methylideneamino) (2S)-2-amino-4-(diaminomethylideneamino)oxybutaneperoxoate
PubChem CID56625944
Molecular FormulaC6H15N7O4
Molecular Weight251.22 g/mol
Exact Mass251.12
IUPAC Name(diamino(114C)methylideneamino) (2S)-2-amino-4-(diaminomethylideneamino)oxybutaneperoxoate
SMILESNC(N)=NOCC[C@H](N)C(=O)OON=[14C](N)N
InChIInChI=1S/C6H15N7O4/c7-3(1-2-15-12-5(8)9)4(14)16-17-13-6(10)11/h3H,1-2,7H2,(H4,8,9,12)(H4,10,11,13)/t3-/m0/s1/i6+2
InChIKeyLVPHMUGTASMUMI-ZGLVNURNSA-N
XLogP-3.43
TPSA199.58 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 5-3.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-amino-4-(diaminomethylideneamino)oxybutanoic acid
CID 22376237
(2S)-2-amino-4-(diaminomethylideneamino)oxybutanoic acid;2-amino-4-(diaminomethylideneamino)oxybutanoic acid
CID 87408943
(2S)-2-amino-5-(carbamoylamino)pentanoic acid;2-amino-4-(diaminomethylideneamino)oxybutanoic acid
CID 88741926
(diamino(114C)methylideneamino) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 54219477
ethane;2-[4-oxo-3-(propan-2-ylamino)pentoxy]guanidine
CID 171650386
(2S)-2-amino-4-(propan-2-ylideneamino)oxybutanoic acid
CID 129083322
nitroso 2,6-diaminohexaneperoxoate
CID 140572455
2-amino-4-(1-aminoethylideneamino)oxybutanoic acid;2-amino-N,3-dihydroxypropanamide
CID 174277232
methyl 2-amino-4-sulfanylbutaneperoxoate
CID 129143638
2-amino-4-(3-chlorophenoxy)butanamide
CID 174561608
aminomethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 139681753
4-[2-amino-5-(diaminomethylideneamino)pentanoyl]peroxy-2-hydroxy-4-oxobutanoic acid
CID 139719400

Frequently Asked Questions

What is the IUPAC name of (diamino(114C)methylideneamino) (2S)-2-amino-4-(diaminomethylideneamino)oxybutaneperoxoate?
The IUPAC name of (diamino(114C)methylideneamino) (2S)-2-amino-4-(diaminomethylideneamino)oxybutaneperoxoate (CID 56625944) is (diamino(114C)methylideneamino) (2S)-2-amino-4-(diaminomethylideneamino)oxybutaneperoxoate.
What is the SMILES notation for (diamino(114C)methylideneamino) (2S)-2-amino-4-(diaminomethylideneamino)oxybutaneperoxoate?
The canonical SMILES for (diamino(114C)methylideneamino) (2S)-2-amino-4-(diaminomethylideneamino)oxybutaneperoxoate is NC(N)=NOCC[C@H](N)C(=O)OON=[14C](N)N.
What is the InChIKey of (diamino(114C)methylideneamino) (2S)-2-amino-4-(diaminomethylideneamino)oxybutaneperoxoate?
The InChIKey is LVPHMUGTASMUMI-ZGLVNURNSA-N. The full InChI is InChI=1S/C6H15N7O4/c7-3(1-2-15-12-5(8)9)4(14)16-17-13-6(10)11/h3H,1-2,7H2,(H4,8,9,12)(H4,10,11,13)/t3-/m0/s1/i6+2.
What are the key properties of (diamino(114C)methylideneamino) (2S)-2-amino-4-(diaminomethylideneamino)oxybutaneperoxoate?
(diamino(114C)methylideneamino) (2S)-2-amino-4-(diaminomethylideneamino)oxybutaneperoxoate has a molecular weight of 251.22 g/mol, XLogP of -3.43, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (diamino(114C)methylideneamino) (2S)-2-amino-4-(diaminomethylideneamino)oxybutaneperoxoate is sourced from PubChem (CID 56625944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).