2-[2-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoylamino]acetic acid

C18H23N3O7 — CID 4964643

IUPAC2-[2-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoylamino]acetic acid
SMILESCOc1ccc(N2CC(C(=O)NC(C)C(=O)NCC(=O)O)CC2=O)cc1OC
InChIInChI=1S/C18H23N3O7/c1-10(17(25)19-8-16(23)24)20-18(26)11-6-15(22)21(9-11)12-4-5-13(27-2)14(7-12)28-3/h4-5,7,10-11H,6,8-9H2,1-3H3,(H,19,25)(H,20,26)(H,23,24)
InChIKeyHKSZPOGYSLETRY-UHFFFAOYSA-N
MW393.40 g/mol
LogP-0.24
Rot. Bonds8

About 2-[2-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoylamino]acetic acid

2-[2-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoylamino]acetic acid (PubChem CID 4964643) has the molecular formula C18H23N3O7 and a molecular weight of 393.40 g/mol. Its IUPAC name is 2-[2-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoylamino]acetic acid
PubChem CID4964643
Molecular FormulaC18H23N3O7
Molecular Weight393.40 g/mol
Exact Mass393.15
IUPAC Name2-[2-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoylamino]acetic acid
SMILESCOc1ccc(N2CC(C(=O)NC(C)C(=O)NCC(=O)O)CC2=O)cc1OC
InChIInChI=1S/C18H23N3O7/c1-10(17(25)19-8-16(23)24)20-18(26)11-6-15(22)21(9-11)12-4-5-13(27-2)14(7-12)28-3/h4-5,7,10-11H,6,8-9H2,1-3H3,(H,19,25)(H,20,26)(H,23,24)
InChIKeyHKSZPOGYSLETRY-UHFFFAOYSA-N
XLogP-0.24
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 4871220
1-(3,4-dimethoxyphenyl)-5-oxo-N-pentan-3-ylpyrrolidine-3-carboxamide
CID 134060426
(3S)-N-[(1S)-1-cyclopropylethyl]-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 30806087
2-[[(2S)-2-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 7094115
1-(3,4-dimethoxyphenyl)-5-oxo-N-(2-pyrrolidin-1-ylpropyl)pyrrolidine-3-carboxamide
CID 110620533
(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378519
2-[[5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carbonyl]amino]propanoic acid
CID 119348548
1-(3,4-dimethoxyphenyl)-N-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 134048379
N-(3-acetamidopropyl)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 110630800
1-(3,4-dimethoxyphenyl)-5-oxo-N-(2,2,2-trifluoro-1-phenylethyl)pyrrolidine-3-carboxamide
CID 55795876
3-[[(2S)-2-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoyl]amino]propanoate
CID 7096145
1-(3,4-dimethoxyphenyl)-N-[2-(2-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 110614916

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoylamino]acetic acid?
The IUPAC name of 2-[2-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoylamino]acetic acid (CID 4964643) is 2-[2-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoylamino]acetic acid.
What is the SMILES notation for 2-[2-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoylamino]acetic acid?
The canonical SMILES for 2-[2-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoylamino]acetic acid is COc1ccc(N2CC(C(=O)NC(C)C(=O)NCC(=O)O)CC2=O)cc1OC.
What is the InChIKey of 2-[2-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoylamino]acetic acid?
The InChIKey is HKSZPOGYSLETRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O7/c1-10(17(25)19-8-16(23)24)20-18(26)11-6-15(22)21(9-11)12-4-5-13(27-2)14(7-12)28-3/h4-5,7,10-11H,6,8-9H2,1-3H3,(H,19,25)(H,20,26)(H,23,24).
What are the key properties of 2-[2-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoylamino]acetic acid?
2-[2-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoylamino]acetic acid has a molecular weight of 393.40 g/mol, XLogP of -0.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoylamino]acetic acid is sourced from PubChem (CID 4964643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).