methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C10H18INO4 — CID 14394149

IUPACmethyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C(CCI)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H18INO4/c1-10(2,3)16-9(14)12-7(5-6-11)8(13)15-4/h7H,5-6H2,1-4H3,(H,12,14)
InChIKeyVYAWQKJZQJHWPR-UHFFFAOYSA-N
MW343.16 g/mol
LogP1.88
Rot. Bonds4

About methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 14394149) has the molecular formula C10H18INO4 and a molecular weight of 343.16 g/mol. Its IUPAC name is methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID14394149
Molecular FormulaC10H18INO4
Molecular Weight343.16 g/mol
Exact Mass343.03
IUPAC Namemethyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C(CCI)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H18INO4/c1-10(2,3)16-9(14)12-7(5-6-11)8(13)15-4/h7H,5-6H2,1-4H3,(H,12,14)
InChIKeyVYAWQKJZQJHWPR-UHFFFAOYSA-N
XLogP1.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.16
LogP ≤ 51.88
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

methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
methyl 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419541
methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419542
dimethyl (2S,4S)-2-(6-iodohexyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 58185184
methyl 4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 144836207
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoate
CID 59280412
methyl (2S)-7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 145364807
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
CID 10977409
methyl (2S,5S)-5-hydroxy-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 101344037
methyl 5-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 85196754
methyl (2R)-3-[[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]ditellanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10556298
trimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
CID 10806529

Frequently Asked Questions

What is the IUPAC name of methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 14394149) is methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)C(CCI)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is VYAWQKJZQJHWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18INO4/c1-10(2,3)16-9(14)12-7(5-6-11)8(13)15-4/h7H,5-6H2,1-4H3,(H,12,14).
What are the key properties of methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 343.16 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 14394149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).