prop-2-enyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C11H18INO4 — CID 11245189

IUPACprop-2-enyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC=CCOC(=O)[C@@H](CI)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H18INO4/c1-5-6-16-9(14)8(7-12)13-10(15)17-11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,13,15)/t8-/m1/s1
InChIKeyXRMJHJGYWAAVPS-MRVPVSSYSA-N
MW355.17 g/mol
LogP2.04
Rot. Bonds5

About prop-2-enyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

prop-2-enyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 11245189) has the molecular formula C11H18INO4 and a molecular weight of 355.17 g/mol. Its IUPAC name is prop-2-enyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID11245189
Molecular FormulaC11H18INO4
Molecular Weight355.17 g/mol
Exact Mass355.03
IUPAC Nameprop-2-enyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC=CCOC(=O)[C@@H](CI)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H18INO4/c1-5-6-16-9(14)8(7-12)13-10(15)17-11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,13,15)/t8-/m1/s1
InChIKeyXRMJHJGYWAAVPS-MRVPVSSYSA-N
XLogP2.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.17
LogP ≤ 52.04
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(1-iodo-3,4-dioxobutan-2-yl)carbamate
CID 155763657
prop-2-enyl (2R)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90160706
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid
CID 14779836
prop-2-enyl (2R)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 139838580
2-hydroxyethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 10539205
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enoxybutanoate
CID 175182678
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 638722
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(prop-2-enoxycarbonylamino)methylsulfanyl]propanoic acid
CID 100963996
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)oxypentanoate
CID 164524876
methyl (2R)-3-but-3-enoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 124706060
prop-2-enyl 4-methyl-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]pent-3-enoate
CID 134322919
tert-butyl N-(1-hydroxy-2-oxohex-5-en-3-yl)carbamate
CID 54147338

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of prop-2-enyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 11245189) is prop-2-enyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for prop-2-enyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for prop-2-enyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C=CCOC(=O)[C@@H](CI)NC(=O)OC(C)(C)C.
What is the InChIKey of prop-2-enyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is XRMJHJGYWAAVPS-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H18INO4/c1-5-6-16-9(14)8(7-12)13-10(15)17-11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,13,15)/t8-/m1/s1.
What are the key properties of prop-2-enyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
prop-2-enyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 355.17 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 11245189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).