(2S)-2-azaniumyl-4-(diaminomethylideneamino)oxybutanoate

C5H12N4O3 — CID 46224610

IUPAC(2S)-2-azaniumyl-4-(diaminomethylideneamino)oxybutanoate
SMILESNC(N)=NOCC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1
InChIKeyFSBIGDSBMBYOPN-VKHMYHEASA-N
MW176.18 g/mol
LogP-4.06
Rot. Bonds5

About (2S)-2-azaniumyl-4-(diaminomethylideneamino)oxybutanoate

(2S)-2-azaniumyl-4-(diaminomethylideneamino)oxybutanoate (PubChem CID 46224610) has the molecular formula C5H12N4O3 and a molecular weight of 176.18 g/mol. Its IUPAC name is (2S)-2-azaniumyl-4-(diaminomethylideneamino)oxybutanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-4-(diaminomethylideneamino)oxybutanoate
PubChem CID46224610
Molecular FormulaC5H12N4O3
Molecular Weight176.18 g/mol
Exact Mass176.09
IUPAC Name(2S)-2-azaniumyl-4-(diaminomethylideneamino)oxybutanoate
SMILESNC(N)=NOCC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1
InChIKeyFSBIGDSBMBYOPN-VKHMYHEASA-N
XLogP-4.06
TPSA141.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 5-4.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-4-(diaminomethylideneamino)oxybutanoate?
The IUPAC name of (2S)-2-azaniumyl-4-(diaminomethylideneamino)oxybutanoate (CID 46224610) is (2S)-2-azaniumyl-4-(diaminomethylideneamino)oxybutanoate.
What is the SMILES notation for (2S)-2-azaniumyl-4-(diaminomethylideneamino)oxybutanoate?
The canonical SMILES for (2S)-2-azaniumyl-4-(diaminomethylideneamino)oxybutanoate is NC(N)=NOCC[C@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-4-(diaminomethylideneamino)oxybutanoate?
The InChIKey is FSBIGDSBMBYOPN-VKHMYHEASA-N. The full InChI is InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-4-(diaminomethylideneamino)oxybutanoate?
(2S)-2-azaniumyl-4-(diaminomethylideneamino)oxybutanoate has a molecular weight of 176.18 g/mol, XLogP of -4.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-4-(diaminomethylideneamino)oxybutanoate is sourced from PubChem (CID 46224610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).