(2,5-dioxopyrrolidin-1-yl) (2S)-3-(4-hydroxyphenyl)-2-(iodoamino)propanoate

C13H13IN2O5 — CID 22827339

IUPAC(2,5-dioxopyrrolidin-1-yl) (2S)-3-(4-hydroxyphenyl)-2-(iodoamino)propanoate
SMILESO=C(ON1C(=O)CCC1=O)[C@H](Cc1ccc(O)cc1)NI
InChIInChI=1S/C13H13IN2O5/c14-15-10(7-8-1-3-9(17)4-2-8)13(20)21-16-11(18)5-6-12(16)19/h1-4,10,15,17H,5-7H2/t10-/m0/s1
InChIKeyPAQGZZXMSKAUIJ-JTQLQIEISA-N
MW404.16 g/mol
LogP0.85
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) (2S)-3-(4-hydroxyphenyl)-2-(iodoamino)propanoate

(2,5-dioxopyrrolidin-1-yl) (2S)-3-(4-hydroxyphenyl)-2-(iodoamino)propanoate (PubChem CID 22827339) has the molecular formula C13H13IN2O5 and a molecular weight of 404.16 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2S)-3-(4-hydroxyphenyl)-2-(iodoamino)propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2S)-3-(4-hydroxyphenyl)-2-(iodoamino)propanoate
PubChem CID22827339
Molecular FormulaC13H13IN2O5
Molecular Weight404.16 g/mol
Exact Mass403.99
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2S)-3-(4-hydroxyphenyl)-2-(iodoamino)propanoate
SMILESO=C(ON1C(=O)CCC1=O)[C@H](Cc1ccc(O)cc1)NI
InChIInChI=1S/C13H13IN2O5/c14-15-10(7-8-1-3-9(17)4-2-8)13(20)21-16-11(18)5-6-12(16)19/h1-4,10,15,17H,5-7H2/t10-/m0/s1
InChIKeyPAQGZZXMSKAUIJ-JTQLQIEISA-N
XLogP0.85
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.16
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoate;hydrochloride
CID 57365340
(2,5-dioxopyrrolidin-1-yl) 2-[(2-phenoxyacetyl)amino]-3-phenylpropanoate
CID 19166619
(2,5-dioxopyrrolidin-1-yl) 3-(4-hydroxyphenoxy)-2-methylpropanoate;ethane
CID 143259221
(2S)-3-[4-(4-hydroxyphenoxy)phenyl]-2-(iodoamino)propanoic acid
CID 22833547
(2,5-dioxopyrrolidin-1-yl) (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 10518539
methyl 2-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-phenylpropan-2-yl]amino]benzoate
CID 87429404
(2,5-dioxopyrrolidin-1-yl) propanoate;4-(4-hydroxyphenyl)-3-(methylamino)butan-2-one;[4-[2-(methylamino)-3-oxobutyl]phenyl] butanoate
CID 158211543
4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 155286862
3-(4-hydroxyphenyl)-2-(iodoamino)propanoic acid;prop-2-enyl hydrogen carbonate
CID 174964607
(2S)-2-hydrazinyl-3-(4-hydroxyphenyl)propanoyl iodide
CID 89094308
(2,5-dioxopyrrolidin-1-yl) (2R)-2,5-bis(phenylmethoxycarbonylamino)pentanoate
CID 129407054
(2,5-dioxopyrrolidin-1-yl) (2S)-4-[[(3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoate
CID 59961311

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-3-(4-hydroxyphenyl)-2-(iodoamino)propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-3-(4-hydroxyphenyl)-2-(iodoamino)propanoate (CID 22827339) is (2,5-dioxopyrrolidin-1-yl) (2S)-3-(4-hydroxyphenyl)-2-(iodoamino)propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2S)-3-(4-hydroxyphenyl)-2-(iodoamino)propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2S)-3-(4-hydroxyphenyl)-2-(iodoamino)propanoate is O=C(ON1C(=O)CCC1=O)[C@H](Cc1ccc(O)cc1)NI.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2S)-3-(4-hydroxyphenyl)-2-(iodoamino)propanoate?
The InChIKey is PAQGZZXMSKAUIJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13IN2O5/c14-15-10(7-8-1-3-9(17)4-2-8)13(20)21-16-11(18)5-6-12(16)19/h1-4,10,15,17H,5-7H2/t10-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2S)-3-(4-hydroxyphenyl)-2-(iodoamino)propanoate?
(2,5-dioxopyrrolidin-1-yl) (2S)-3-(4-hydroxyphenyl)-2-(iodoamino)propanoate has a molecular weight of 404.16 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (2S)-3-(4-hydroxyphenyl)-2-(iodoamino)propanoate is sourced from PubChem (CID 22827339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).