methyl (2R)-3-iodo-2-methyl-2-(2-methylpropanoylamino)propanoate

C9H16INO3 — CID 101206393

IUPACmethyl (2R)-3-iodo-2-methyl-2-(2-methylpropanoylamino)propanoate
SMILESCOC(=O)[C@](C)(CI)NC(=O)C(C)C
InChIInChI=1S/C9H16INO3/c1-6(2)7(12)11-9(3,5-10)8(13)14-4/h6H,5H2,1-4H3,(H,11,12)/t9-/m0/s1
InChIKeyKYBBXMCUYRFHLJ-VIFPVBQESA-N
MW313.14 g/mol
LogP1.13
Rot. Bonds4

About methyl (2R)-3-iodo-2-methyl-2-(2-methylpropanoylamino)propanoate

methyl (2R)-3-iodo-2-methyl-2-(2-methylpropanoylamino)propanoate (PubChem CID 101206393) has the molecular formula C9H16INO3 and a molecular weight of 313.14 g/mol. Its IUPAC name is methyl (2R)-3-iodo-2-methyl-2-(2-methylpropanoylamino)propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-iodo-2-methyl-2-(2-methylpropanoylamino)propanoate
PubChem CID101206393
Molecular FormulaC9H16INO3
Molecular Weight313.14 g/mol
Exact Mass313.02
IUPAC Namemethyl (2R)-3-iodo-2-methyl-2-(2-methylpropanoylamino)propanoate
SMILESCOC(=O)[C@](C)(CI)NC(=O)C(C)C
InChIInChI=1S/C9H16INO3/c1-6(2)7(12)11-9(3,5-10)8(13)14-4/h6H,5H2,1-4H3,(H,11,12)/t9-/m0/s1
InChIKeyKYBBXMCUYRFHLJ-VIFPVBQESA-N
XLogP1.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.14
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-acetamido-2-methylpropanoate
CID 547366
Methyl 2-(2-amino-2-methylpropanamido)-2-methylpropanoate
CID 10921584
methyl N-isobutyryl-2-methylalaninate
CID 23388625
Propyl 2-acetamido-2-methylpropanoate
CID 58391238
methyl 2-methyl-N-propionylalaninate
CID 60182192
Methyl 2-(2,2-dimethylpropanoylamino)-2-methylpropanoate
CID 64590519
Methyl 2-methyl-2-(propanoylamino)butanoate
CID 167086182
Ethyl 2-methyl-2-(2-methylpropanoylamino)propanoate
CID 174154880
Methyl 2-(butanoylamino)-2-methylpropanoate
CID 60744607
Methyl 2-methyl-2-(3-methylbutanoylamino)propanoate
CID 108451700
methyl (2R)-2-acetamido-2,3-dimethylbutanoate
CID 131864088

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-iodo-2-methyl-2-(2-methylpropanoylamino)propanoate?
The IUPAC name of methyl (2R)-3-iodo-2-methyl-2-(2-methylpropanoylamino)propanoate (CID 101206393) is methyl (2R)-3-iodo-2-methyl-2-(2-methylpropanoylamino)propanoate.
What is the SMILES notation for methyl (2R)-3-iodo-2-methyl-2-(2-methylpropanoylamino)propanoate?
The canonical SMILES for methyl (2R)-3-iodo-2-methyl-2-(2-methylpropanoylamino)propanoate is COC(=O)[C@](C)(CI)NC(=O)C(C)C.
What is the InChIKey of methyl (2R)-3-iodo-2-methyl-2-(2-methylpropanoylamino)propanoate?
The InChIKey is KYBBXMCUYRFHLJ-VIFPVBQESA-N. The full InChI is InChI=1S/C9H16INO3/c1-6(2)7(12)11-9(3,5-10)8(13)14-4/h6H,5H2,1-4H3,(H,11,12)/t9-/m0/s1.
What are the key properties of methyl (2R)-3-iodo-2-methyl-2-(2-methylpropanoylamino)propanoate?
methyl (2R)-3-iodo-2-methyl-2-(2-methylpropanoylamino)propanoate has a molecular weight of 313.14 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-iodo-2-methyl-2-(2-methylpropanoylamino)propanoate is sourced from PubChem (CID 101206393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).