methyl (2R)-2-amino-2-isocyano-3-methylbutanoate

C7H12N2O2 — CID 21337399

IUPACmethyl (2R)-2-amino-2-isocyano-3-methylbutanoate
SMILES[C-]#[N+][C@@](N)(C(=O)OC)C(C)C
InChIInChI=1S/C7H12N2O2/c1-5(2)7(8,9-3)6(10)11-4/h5H,8H2,1-2,4H3/t7-/m1/s1
InChIKeyCALDUNUMFSESTK-SSDOTTSWSA-N
MW156.18 g/mol
LogP0.39
Rot. Bonds2

About methyl (2R)-2-amino-2-isocyano-3-methylbutanoate

methyl (2R)-2-amino-2-isocyano-3-methylbutanoate (PubChem CID 21337399) has the molecular formula C7H12N2O2 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl (2R)-2-amino-2-isocyano-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-amino-2-isocyano-3-methylbutanoate
PubChem CID21337399
Molecular FormulaC7H12N2O2
Molecular Weight156.18 g/mol
Exact Mass156.09
IUPAC Namemethyl (2R)-2-amino-2-isocyano-3-methylbutanoate
SMILES[C-]#[N+][C@@](N)(C(=O)OC)C(C)C
InChIInChI=1S/C7H12N2O2/c1-5(2)7(8,9-3)6(10)11-4/h5H,8H2,1-2,4H3/t7-/m1/s1
InChIKeyCALDUNUMFSESTK-SSDOTTSWSA-N
XLogP0.39
TPSA56.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.39
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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Related Compounds

methyl 2-amino-2,2-dihydroxyacetate
CID 123538749
dimethyl 2,2-di(propan-2-yl)propanedioate
CID 22899345
methyl (2S,3R)-2-amino-3-hydroxy-2-methylbutanoate
CID 15609948
methyl (3S)-2-amino-3-hydroxy-2-methylbutanoate
CID 175060753
methyl 2-carbamoyl-3-methyl-2-propan-2-ylbutanoate
CID 3507009
methyl 2-amino-4-methyl-2-(2-methylpropyl)pentanoate
CID 114868075
dimethyl 2-(1-aminoethyl)-2-methylpropanedioate
CID 154853473
methyl 2,2-diaminopropanoate;dihydrochloride
CID 142678303
methyl 2-bromo-2,3-dimethylbutanoate
CID 13167259
methyl 2-methoxy-2,3-dimethylbutanoate
CID 59972485
dimethyl 2-hydroxy-2-propan-2-ylbutanedioate
CID 3016407
dimethyl (2S)-2-hydroxy-2-propan-2-ylbutanedioate
CID 71430128

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-2-isocyano-3-methylbutanoate?
The IUPAC name of methyl (2R)-2-amino-2-isocyano-3-methylbutanoate (CID 21337399) is methyl (2R)-2-amino-2-isocyano-3-methylbutanoate.
What is the SMILES notation for methyl (2R)-2-amino-2-isocyano-3-methylbutanoate?
The canonical SMILES for methyl (2R)-2-amino-2-isocyano-3-methylbutanoate is [C-]#[N+][C@@](N)(C(=O)OC)C(C)C.
What is the InChIKey of methyl (2R)-2-amino-2-isocyano-3-methylbutanoate?
The InChIKey is CALDUNUMFSESTK-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H12N2O2/c1-5(2)7(8,9-3)6(10)11-4/h5H,8H2,1-2,4H3/t7-/m1/s1.
What are the key properties of methyl (2R)-2-amino-2-isocyano-3-methylbutanoate?
methyl (2R)-2-amino-2-isocyano-3-methylbutanoate has a molecular weight of 156.18 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-2-isocyano-3-methylbutanoate is sourced from PubChem (CID 21337399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).