isocyano (2S)-2-aminopropanoate

C4H6N2O2 — CID 123737583

IUPACisocyano (2S)-2-aminopropanoate
SMILES[C-]#[N+]OC(=O)[C@H](C)N
InChIInChI=1S/C4H6N2O2/c1-3(5)4(7)8-6-2/h3H,5H2,1H3/t3-/m0/s1
InChIKeyZAPRBVITORMNBS-VKHMYHEASA-N
MW114.10 g/mol
LogP-0.29
Rot. Bonds1

About isocyano (2S)-2-aminopropanoate

isocyano (2S)-2-aminopropanoate (PubChem CID 123737583) has the molecular formula C4H6N2O2 and a molecular weight of 114.10 g/mol. Its IUPAC name is isocyano (2S)-2-aminopropanoate.

Molecular Properties

Compound Nameisocyano (2S)-2-aminopropanoate
PubChem CID123737583
Molecular FormulaC4H6N2O2
Molecular Weight114.10 g/mol
Exact Mass114.04
IUPAC Nameisocyano (2S)-2-aminopropanoate
SMILES[C-]#[N+]OC(=O)[C@H](C)N
InChIInChI=1S/C4H6N2O2/c1-3(5)4(7)8-6-2/h3H,5H2,1H3/t3-/m0/s1
InChIKeyZAPRBVITORMNBS-VKHMYHEASA-N
XLogP-0.29
TPSA56.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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 isocyano (2S)-2-aminopropanoate?
The IUPAC name of isocyano (2S)-2-aminopropanoate (CID 123737583) is isocyano (2S)-2-aminopropanoate.
What is the SMILES notation for isocyano (2S)-2-aminopropanoate?
The canonical SMILES for isocyano (2S)-2-aminopropanoate is [C-]#[N+]OC(=O)[C@H](C)N.
What is the InChIKey of isocyano (2S)-2-aminopropanoate?
The InChIKey is ZAPRBVITORMNBS-VKHMYHEASA-N. The full InChI is InChI=1S/C4H6N2O2/c1-3(5)4(7)8-6-2/h3H,5H2,1H3/t3-/m0/s1.
What are the key properties of isocyano (2S)-2-aminopropanoate?
isocyano (2S)-2-aminopropanoate has a molecular weight of 114.10 g/mol, XLogP of -0.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isocyano (2S)-2-aminopropanoate is sourced from PubChem (CID 123737583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).