2-[2-isocyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoic acid

C12H20N2O4 — CID 59334004

IUPAC2-[2-isocyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoic acid
SMILES[C-]#[N+]CCN(C(=O)OC(C)(C)C)C(C)(C)C(=O)O
InChIInChI=1S/C12H20N2O4/c1-11(2,3)18-10(17)14(8-7-13-6)12(4,5)9(15)16/h7-8H2,1-5H3,(H,15,16)
InChIKeyGIOHWTONZXGHFV-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.01
Rot. Bonds4

About 2-[2-isocyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoic acid

2-[2-isocyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoic acid (PubChem CID 59334004) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-[2-isocyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-isocyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoic acid
PubChem CID59334004
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name2-[2-isocyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoic acid
SMILES[C-]#[N+]CCN(C(=O)OC(C)(C)C)C(C)(C)C(=O)O
InChIInChI=1S/C12H20N2O4/c1-11(2,3)18-10(17)14(8-7-13-6)12(4,5)9(15)16/h7-8H2,1-5H3,(H,15,16)
InChIKeyGIOHWTONZXGHFV-UHFFFAOYSA-N
XLogP2.01
TPSA71.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.01
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-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[2-isocyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoic acid (CID 59334004) is 2-[2-isocyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-isocyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-isocyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoic acid is [C-]#[N+]CCN(C(=O)OC(C)(C)C)C(C)(C)C(=O)O.
What is the InChIKey of 2-[2-isocyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoic acid?
The InChIKey is GIOHWTONZXGHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-11(2,3)18-10(17)14(8-7-13-6)12(4,5)9(15)16/h7-8H2,1-5H3,(H,15,16).
What are the key properties of 2-[2-isocyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoic acid?
2-[2-isocyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoic acid has a molecular weight of 256.30 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-isocyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 59334004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).