2-[(3S)-3-[(4-iodophenyl)methyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetic acid

C14H15IN2O4 — CID 20791816

IUPAC2-[(3S)-3-[(4-iodophenyl)methyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetic acid
SMILESCN1C(=O)CN(CC(=O)O)C(=O)[C@@H]1Cc1ccc(I)cc1
InChIInChI=1S/C14H15IN2O4/c1-16-11(6-9-2-4-10(15)5-3-9)14(21)17(7-12(16)18)8-13(19)20/h2-5,11H,6-8H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyDUKGYCCNBFWJKL-NSHDSACASA-N
MW402.19 g/mol
LogP0.59
Rot. Bonds4

About 2-[(3S)-3-[(4-iodophenyl)methyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetic acid

2-[(3S)-3-[(4-iodophenyl)methyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetic acid (PubChem CID 20791816) has the molecular formula C14H15IN2O4 and a molecular weight of 402.19 g/mol. Its IUPAC name is 2-[(3S)-3-[(4-iodophenyl)methyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-[(4-iodophenyl)methyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetic acid
PubChem CID20791816
Molecular FormulaC14H15IN2O4
Molecular Weight402.19 g/mol
Exact Mass402.01
IUPAC Name2-[(3S)-3-[(4-iodophenyl)methyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetic acid
SMILESCN1C(=O)CN(CC(=O)O)C(=O)[C@@H]1Cc1ccc(I)cc1
InChIInChI=1S/C14H15IN2O4/c1-16-11(6-9-2-4-10(15)5-3-9)14(21)17(7-12(16)18)8-13(19)20/h2-5,11H,6-8H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyDUKGYCCNBFWJKL-NSHDSACASA-N
XLogP0.59
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.19
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(3-aminopropyl)-3-benzyl-4-methylpiperazine-2,5-dione
CID 101199393
N-heptyl-2-[(3S)-4-methyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 10302376
(3S)-4-methyl-1-octyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione
CID 10185204
4-methyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-undecylpiperazine-2,5-dione
CID 20791921
1-acetyl-2-(4-iodophenyl)-5-[(4-methoxyphenyl)methyl]-3-methylimidazolidin-4-one
CID 165011788
1-[(4-iodophenyl)methyl]-4-propylpiperazine-2,5-dione
CID 79941944
2-[(3S)-3-[[4-[3-[[butyl(methylcarbamoyl)amino]methyl]phenyl]phenyl]methyl]-4-methyl-2,5-dioxopiperazin-1-yl]-N-pentylacetamide
CID 10120470
1-[2-(4-iodophenyl)-2-oxoethyl]-4-propylpiperazine-2,5-dione
CID 79936681
4-methyl-1-(3-propan-2-yloxypropyl)-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione
CID 20791849
2-[3-[(4-tert-butylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid
CID 110458273
(6S)-6-[(4-acetylphenyl)methyl]-1-methylpiperazine-2,5-dione
CID 142166985
2-(4-amino-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)acetic acid
CID 22661460

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(4-iodophenyl)methyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-[(4-iodophenyl)methyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetic acid (CID 20791816) is 2-[(3S)-3-[(4-iodophenyl)methyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-[(4-iodophenyl)methyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-[(4-iodophenyl)methyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetic acid is CN1C(=O)CN(CC(=O)O)C(=O)[C@@H]1Cc1ccc(I)cc1.
What is the InChIKey of 2-[(3S)-3-[(4-iodophenyl)methyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetic acid?
The InChIKey is DUKGYCCNBFWJKL-NSHDSACASA-N. The full InChI is InChI=1S/C14H15IN2O4/c1-16-11(6-9-2-4-10(15)5-3-9)14(21)17(7-12(16)18)8-13(19)20/h2-5,11H,6-8H2,1H3,(H,19,20)/t11-/m0/s1.
What are the key properties of 2-[(3S)-3-[(4-iodophenyl)methyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetic acid?
2-[(3S)-3-[(4-iodophenyl)methyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetic acid has a molecular weight of 402.19 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(4-iodophenyl)methyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 20791816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).