methyl 2-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C9H16INO4 — CID 103493270

IUPACmethyl 2-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(I)CNC(=O)OC(C)(C)C
InChIInChI=1S/C9H16INO4/c1-9(2,3)15-8(13)11-5-6(10)7(12)14-4/h6H,5H2,1-4H3,(H,11,13)
InChIKeyMVPIATOTXZVALK-UHFFFAOYSA-N
MW329.13 g/mol
LogP1.49
Rot. Bonds3

About methyl 2-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 2-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 103493270) has the molecular formula C9H16INO4 and a molecular weight of 329.13 g/mol. Its IUPAC name is methyl 2-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID103493270
Molecular FormulaC9H16INO4
Molecular Weight329.13 g/mol
Exact Mass329.01
IUPAC Namemethyl 2-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(I)CNC(=O)OC(C)(C)C
InChIInChI=1S/C9H16INO4/c1-9(2,3)15-8(13)11-5-6(10)7(12)14-4/h6H,5H2,1-4H3,(H,11,13)
InChIKeyMVPIATOTXZVALK-UHFFFAOYSA-N
XLogP1.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.13
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(3-amino-2-iodopropyl)carbamate
CID 118190466
methyl 2-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 75525942
methyl 2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170380400
methyl (2S,3R)-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 130935701
tert-butyl N-[(2R)-2-aminopropyl]carbamate
CID 45072491
tert-butyl N-(4-amino-2-methoxybutyl)carbamate
CID 117273632
methyl 4-amino-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxobutanoate
CID 123805499
methyl (2S,5S)-5-hydroxy-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 101344037
tert-butyl N-[(2R)-2-aminopropyl]carbamate;hydrochloride
CID 53484846
tert-butyl N-(2-amino-3-methylbutyl)carbamate
CID 71437538
tert-butyl N-[(2R)-2-amino-3-oxobutyl]carbamate
CID 170234011
ethane;(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 158437158

Frequently Asked Questions

What is the IUPAC name of methyl 2-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 2-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 103493270) is methyl 2-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 2-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 2-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(I)CNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is MVPIATOTXZVALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16INO4/c1-9(2,3)15-8(13)11-5-6(10)7(12)14-4/h6H,5H2,1-4H3,(H,11,13).
What are the key properties of methyl 2-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 2-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 329.13 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 103493270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).