(2S)-2-azaniumyl-4-(diaminomethylideneazaniumyloxy)butanoate

C5H13N4O3+ — CID 36688185

IUPAC(2S)-2-azaniumyl-4-(diaminomethylideneazaniumyloxy)butanoate
SMILESNC(N)=[NH+]OCC[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)/p+1/t3-/m0/s1
InChIKeyFSBIGDSBMBYOPN-VKHMYHEASA-O
MW177.18 g/mol
LogP-5.98
Rot. Bonds5

About (2S)-2-azaniumyl-4-(diaminomethylideneazaniumyloxy)butanoate

(2S)-2-azaniumyl-4-(diaminomethylideneazaniumyloxy)butanoate (PubChem CID 36688185) has the molecular formula C5H13N4O3+ and a molecular weight of 177.18 g/mol. Its IUPAC name is (2S)-2-azaniumyl-4-(diaminomethylideneazaniumyloxy)butanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-4-(diaminomethylideneazaniumyloxy)butanoate
PubChem CID36688185
Molecular FormulaC5H13N4O3+
Molecular Weight177.18 g/mol
Exact Mass177.10
IUPAC Name(2S)-2-azaniumyl-4-(diaminomethylideneazaniumyloxy)butanoate
SMILESNC(N)=[NH+]OCC[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)/p+1/t3-/m0/s1
InChIKeyFSBIGDSBMBYOPN-VKHMYHEASA-O
XLogP-5.98
TPSA143.01 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.18
LogP ≤ 5-5.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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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Related Compounds

(2S)-2-azaniumyl-4-fluorobutanoate
CID 10486843
(2R)-2-azaniumyl-4-sulfanylbutanoate
CID 6971069
(2R)-2-azaniumyl-3-(carbamoylamino)propanoate
CID 6993020
2-azaniumyl-5-hydroxy-5-oxopentanoate
CID 57397101
2-azaniumyl-4-[hydroxy(oxido)phosphoryl]butanoate
CID 74551796
(2S)-2-azaniumyl-5-methoxy-5-oxopentanoate
CID 6998933
2,6-bis(azaniumyl)hexanoate
CID 5242389
2-azaniumyl-5-[diaminomethylidene(methyl)azaniumyl]pentanoate
CID 20723678
(2S,5S)-2,6-bis(azaniumyl)-5-fluorohexanoate
CID 7019593
(2S)-2-azaniumyl-4-[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanylbutanoate
CID 25243997
2-azaniumyl-4-methylsulfanylbutanoate
CID 5255805
(2S,5R)-2,6-bis(azaniumyl)-5-hydroxyhexanoate chloride
CID 139063890

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-4-(diaminomethylideneazaniumyloxy)butanoate?
The IUPAC name of (2S)-2-azaniumyl-4-(diaminomethylideneazaniumyloxy)butanoate (CID 36688185) is (2S)-2-azaniumyl-4-(diaminomethylideneazaniumyloxy)butanoate.
What is the SMILES notation for (2S)-2-azaniumyl-4-(diaminomethylideneazaniumyloxy)butanoate?
The canonical SMILES for (2S)-2-azaniumyl-4-(diaminomethylideneazaniumyloxy)butanoate is NC(N)=[NH+]OCC[C@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-4-(diaminomethylideneazaniumyloxy)butanoate?
The InChIKey is FSBIGDSBMBYOPN-VKHMYHEASA-O. 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)/p+1/t3-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-4-(diaminomethylideneazaniumyloxy)butanoate?
(2S)-2-azaniumyl-4-(diaminomethylideneazaniumyloxy)butanoate has a molecular weight of 177.18 g/mol, XLogP of -5.98, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-4-(diaminomethylideneazaniumyloxy)butanoate is sourced from PubChem (CID 36688185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).