(3-iodo-2,5-dioxopyrrolidin-1-yl) 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate

C16H16IN3O7 — CID 88653596

IUPAC(3-iodo-2,5-dioxopyrrolidin-1-yl) 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate
SMILESO=C(CNC(=O)OCc1ccccc1)NCC(=O)ON1C(=O)CC(I)C1=O
InChIInChI=1S/C16H16IN3O7/c17-11-6-13(22)20(15(11)24)27-14(23)8-18-12(21)7-19-16(25)26-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,18,21)(H,19,25)
InChIKeyFXEDSIJPVNFVNK-UHFFFAOYSA-N
MW489.22 g/mol
LogP0.05
Rot. Bonds7

About (3-iodo-2,5-dioxopyrrolidin-1-yl) 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate

(3-iodo-2,5-dioxopyrrolidin-1-yl) 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate (PubChem CID 88653596) has the molecular formula C16H16IN3O7 and a molecular weight of 489.22 g/mol. Its IUPAC name is (3-iodo-2,5-dioxopyrrolidin-1-yl) 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate.

Molecular Properties

Compound Name(3-iodo-2,5-dioxopyrrolidin-1-yl) 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate
PubChem CID88653596
Molecular FormulaC16H16IN3O7
Molecular Weight489.22 g/mol
Exact Mass489.00
IUPAC Name(3-iodo-2,5-dioxopyrrolidin-1-yl) 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate
SMILESO=C(CNC(=O)OCc1ccccc1)NCC(=O)ON1C(=O)CC(I)C1=O
InChIInChI=1S/C16H16IN3O7/c17-11-6-13(22)20(15(11)24)27-14(23)8-18-12(21)7-19-16(25)26-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,18,21)(H,19,25)
InChIKeyFXEDSIJPVNFVNK-UHFFFAOYSA-N
XLogP0.05
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.22
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[2-[[(2S)-2-cyclohexyl-2-hydroxypropyl]amino]-2-oxoethyl]carbamate
CID 124845856
methyl 3-[[2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 118927964
benzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate
CID 92526571
(2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 54179329
benzyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetate
CID 100994235
(2,5-dioxopyrrolidin-1-yl) 2-[[5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate
CID 88961626
benzyl N-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethylamino]-2-oxoethyl]carbamate
CID 94821785
benzyl N-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]carbamate
CID 11449782
2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]ethoxycarbamic acid
CID 135285198
benzyl N-(2-amino-2-oxoethyl)carbamate
CID 69459510
benzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 175453126
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetate
CID 126010381

Frequently Asked Questions

What is the IUPAC name of (3-iodo-2,5-dioxopyrrolidin-1-yl) 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate?
The IUPAC name of (3-iodo-2,5-dioxopyrrolidin-1-yl) 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate (CID 88653596) is (3-iodo-2,5-dioxopyrrolidin-1-yl) 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate.
What is the SMILES notation for (3-iodo-2,5-dioxopyrrolidin-1-yl) 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate?
The canonical SMILES for (3-iodo-2,5-dioxopyrrolidin-1-yl) 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate is O=C(CNC(=O)OCc1ccccc1)NCC(=O)ON1C(=O)CC(I)C1=O.
What is the InChIKey of (3-iodo-2,5-dioxopyrrolidin-1-yl) 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate?
The InChIKey is FXEDSIJPVNFVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16IN3O7/c17-11-6-13(22)20(15(11)24)27-14(23)8-18-12(21)7-19-16(25)26-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,18,21)(H,19,25).
What are the key properties of (3-iodo-2,5-dioxopyrrolidin-1-yl) 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate?
(3-iodo-2,5-dioxopyrrolidin-1-yl) 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate has a molecular weight of 489.22 g/mol, XLogP of 0.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodo-2,5-dioxopyrrolidin-1-yl) 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate is sourced from PubChem (CID 88653596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).