2-[2-isocyanoethyl(methoxycarbonyl)amino]propanoic acid

C8H12N2O4 — CID 20682368

IUPAC2-[2-isocyanoethyl(methoxycarbonyl)amino]propanoic acid
SMILES[C-]#[N+]CCN(C(=O)OC)C(C)C(=O)O
InChIInChI=1S/C8H12N2O4/c1-6(7(11)12)10(5-4-9-2)8(13)14-3/h6H,4-5H2,1,3H3,(H,11,12)
InChIKeyQGXWKGSYSCEEMB-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.45
Rot. Bonds4

About 2-[2-isocyanoethyl(methoxycarbonyl)amino]propanoic acid

2-[2-isocyanoethyl(methoxycarbonyl)amino]propanoic acid (PubChem CID 20682368) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is 2-[2-isocyanoethyl(methoxycarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[2-isocyanoethyl(methoxycarbonyl)amino]propanoic acid
PubChem CID20682368
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Name2-[2-isocyanoethyl(methoxycarbonyl)amino]propanoic acid
SMILES[C-]#[N+]CCN(C(=O)OC)C(C)C(=O)O
InChIInChI=1S/C8H12N2O4/c1-6(7(11)12)10(5-4-9-2)8(13)14-3/h6H,4-5H2,1,3H3,(H,11,12)
InChIKeyQGXWKGSYSCEEMB-UHFFFAOYSA-N
XLogP0.45
TPSA71.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-isocyanoethyl(methoxycarbonyl)amino]propanoic acid?
The IUPAC name of 2-[2-isocyanoethyl(methoxycarbonyl)amino]propanoic acid (CID 20682368) is 2-[2-isocyanoethyl(methoxycarbonyl)amino]propanoic acid.
What is the SMILES notation for 2-[2-isocyanoethyl(methoxycarbonyl)amino]propanoic acid?
The canonical SMILES for 2-[2-isocyanoethyl(methoxycarbonyl)amino]propanoic acid is [C-]#[N+]CCN(C(=O)OC)C(C)C(=O)O.
What is the InChIKey of 2-[2-isocyanoethyl(methoxycarbonyl)amino]propanoic acid?
The InChIKey is QGXWKGSYSCEEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4/c1-6(7(11)12)10(5-4-9-2)8(13)14-3/h6H,4-5H2,1,3H3,(H,11,12).
What are the key properties of 2-[2-isocyanoethyl(methoxycarbonyl)amino]propanoic acid?
2-[2-isocyanoethyl(methoxycarbonyl)amino]propanoic acid has a molecular weight of 200.19 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-isocyanoethyl(methoxycarbonyl)amino]propanoic acid is sourced from PubChem (CID 20682368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).