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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-(2-isocyanoethoxy)propyl]-N-methylcarbamate
CID 165383523
3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 15666718
tert-butyl N-tert-butyl-N-[(2S)-2,3-dihydroxypropyl]carbamate
CID 102402689
tert-butyl N-(1-isocyanopropan-2-yl)-N-methylcarbamate
CID 82658144
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylazanium
CID 7006641
3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]propanoic acid
CID 170906120
2-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 139578947
tert-butyl N-tert-butyl-N-[2-(tert-butylamino)ethyl]carbamate
CID 107444428
tert-butyl N-methyl-N-(3-trimethylsilylpropyl)carbamate
CID 159187536
tert-butyl N-(2-ethylsulfanylethyl)-N-methylcarbamate
CID 175563660
tert-butyl N-(2-aminooxyethyl)-N-methylcarbamate
CID 23398498
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyacetic acid
CID 2755977

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).