2-[4-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetic acid

C22H24N2O6 — CID 2085445

IUPAC2-[4-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetic acid
SMILESCOc1ccc(CCN2C(=O)C[C@H](Nc3ccc(CC(=O)O)cc3)C2=O)cc1OC
InChIInChI=1S/C22H24N2O6/c1-29-18-8-5-15(11-19(18)30-2)9-10-24-20(25)13-17(22(24)28)23-16-6-3-14(4-7-16)12-21(26)27/h3-8,11,17,23H,9-10,12-13H2,1-2H3,(H,26,27)/t17-/m0/s1
InChIKeyCVUNJMLEQCREIL-KRWDZBQOSA-N
MW412.44 g/mol
LogP2.11
Rot. Bonds9

About 2-[4-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetic acid

2-[4-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetic acid (PubChem CID 2085445) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is 2-[4-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetic acid
PubChem CID2085445
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name2-[4-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetic acid
SMILESCOc1ccc(CCN2C(=O)C[C@H](Nc3ccc(CC(=O)O)cc3)C2=O)cc1OC
InChIInChI=1S/C22H24N2O6/c1-29-18-8-5-15(11-19(18)30-2)9-10-24-20(25)13-17(22(24)28)23-16-6-3-14(4-7-16)12-21(26)27/h3-8,11,17,23H,9-10,12-13H2,1-2H3,(H,26,27)/t17-/m0/s1
InChIKeyCVUNJMLEQCREIL-KRWDZBQOSA-N
XLogP2.11
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]amino]-4-methoxyphenyl]acetamide
CID 4855014
N-[2-chloro-4-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetamide
CID 41391246
(3S)-1-[2-(4-methoxyphenyl)ethyl]-3-(4-methylanilino)pyrrolidine-2,5-dione
CID 7928103
(3R)-1-benzyl-3-(3,4-dimethoxyanilino)pyrrolidine-2,5-dione
CID 51613691
(3R)-1-[2-(4-methoxyphenyl)ethyl]-3-(4-methylanilino)pyrrolidine-2,5-dione
CID 7928102
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione
CID 2254425
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1R)-1-phenylethyl]pyrrolidine-2,5-dione
CID 1119999
(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2263610
(3S)-3-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione
CID 1119989
2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 2938652
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(trimethylsilyloxy)pyrrolidine-2,5-dione
CID 11236001

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetic acid (CID 2085445) is 2-[4-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetic acid is COc1ccc(CCN2C(=O)C[C@H](Nc3ccc(CC(=O)O)cc3)C2=O)cc1OC.
What is the InChIKey of 2-[4-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetic acid?
The InChIKey is CVUNJMLEQCREIL-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-29-18-8-5-15(11-19(18)30-2)9-10-24-20(25)13-17(22(24)28)23-16-6-3-14(4-7-16)12-21(26)27/h3-8,11,17,23H,9-10,12-13H2,1-2H3,(H,26,27)/t17-/m0/s1.
What are the key properties of 2-[4-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetic acid?
2-[4-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetic acid has a molecular weight of 412.44 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 2085445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).