2-[5-(iodomethyl)-2-oxooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C12H18INO6 — CID 18380404

IUPAC2-[5-(iodomethyl)-2-oxooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)C1CC(CI)OC1=O
InChIInChI=1S/C12H18INO6/c1-12(2,3)20-11(18)14-8(9(15)16)7-4-6(5-13)19-10(7)17/h6-8H,4-5H2,1-3H3,(H,14,18)(H,15,16)
InChIKeyBZEHXVRCEIEBAT-UHFFFAOYSA-N
MW399.18 g/mol
LogP1.33
Rot. Bonds4

About 2-[5-(iodomethyl)-2-oxooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

2-[5-(iodomethyl)-2-oxooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 18380404) has the molecular formula C12H18INO6 and a molecular weight of 399.18 g/mol. Its IUPAC name is 2-[5-(iodomethyl)-2-oxooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[5-(iodomethyl)-2-oxooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID18380404
Molecular FormulaC12H18INO6
Molecular Weight399.18 g/mol
Exact Mass399.02
IUPAC Name2-[5-(iodomethyl)-2-oxooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)C1CC(CI)OC1=O
InChIInChI=1S/C12H18INO6/c1-12(2,3)20-11(18)14-8(9(15)16)7-4-6(5-13)19-10(7)17/h6-8H,4-5H2,1-3H3,(H,14,18)(H,15,16)
InChIKeyBZEHXVRCEIEBAT-UHFFFAOYSA-N
XLogP1.33
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.18
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(6-methyl-3-bicyclo[3.1.0]hexanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 123626881
[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]methyl acetate
CID 14704480
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thietan-3-yl)acetic acid
CID 127020869
(2S)-2-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 138046332
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4S)-oxepan-4-yl]acetic acid
CID 129322931
tert-butyl N-[(1S)-1-[(3R,5S)-5-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]-2-phenylethyl]carbamate
CID 54565524
cesium;carbanide;2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 156707801
(2S)-2-(3,3-difluorocyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 129497624
2-[(1S,2R)-2-hydroxycyclopentyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 166728593
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrrolidin-3-yl)acetic acid
CID 84709491
tert-butyl N-[(4R)-6-but-3-enyl-4-methyl-2-oxooxan-3-yl]carbamate
CID 89182531
tert-butyl N-[(1S)-3-methyl-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate;tert-butyl N-[(1S)-3-methyl-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate
CID 158711010

Frequently Asked Questions

What is the IUPAC name of 2-[5-(iodomethyl)-2-oxooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of 2-[5-(iodomethyl)-2-oxooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 18380404) is 2-[5-(iodomethyl)-2-oxooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[5-(iodomethyl)-2-oxooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for 2-[5-(iodomethyl)-2-oxooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CC(C)(C)OC(=O)NC(C(=O)O)C1CC(CI)OC1=O.
What is the InChIKey of 2-[5-(iodomethyl)-2-oxooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is BZEHXVRCEIEBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18INO6/c1-12(2,3)20-11(18)14-8(9(15)16)7-4-6(5-13)19-10(7)17/h6-8H,4-5H2,1-3H3,(H,14,18)(H,15,16).
What are the key properties of 2-[5-(iodomethyl)-2-oxooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
2-[5-(iodomethyl)-2-oxooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 399.18 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(iodomethyl)-2-oxooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 18380404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).