3-methyl-4-oxo-4-[4-[2-(2-oxopyrrolidin-1-yl)ethylcarbamoylamino]phenyl]butanoic acid

C18H23N3O5 — CID 21249126

IUPAC3-methyl-4-oxo-4-[4-[2-(2-oxopyrrolidin-1-yl)ethylcarbamoylamino]phenyl]butanoic acid
SMILESCC(CC(=O)O)C(=O)c1ccc(NC(=O)NCCN2CCCC2=O)cc1
InChIInChI=1S/C18H23N3O5/c1-12(11-16(23)24)17(25)13-4-6-14(7-5-13)20-18(26)19-8-10-21-9-2-3-15(21)22/h4-7,12H,2-3,8-11H2,1H3,(H,23,24)(H2,19,20,26)
InChIKeyYFEJIQUBQKFFLE-UHFFFAOYSA-N
MW361.40 g/mol
LogP1.72
Rot. Bonds8

About 3-methyl-4-oxo-4-[4-[2-(2-oxopyrrolidin-1-yl)ethylcarbamoylamino]phenyl]butanoic acid

3-methyl-4-oxo-4-[4-[2-(2-oxopyrrolidin-1-yl)ethylcarbamoylamino]phenyl]butanoic acid (PubChem CID 21249126) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is 3-methyl-4-oxo-4-[4-[2-(2-oxopyrrolidin-1-yl)ethylcarbamoylamino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-oxo-4-[4-[2-(2-oxopyrrolidin-1-yl)ethylcarbamoylamino]phenyl]butanoic acid
PubChem CID21249126
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name3-methyl-4-oxo-4-[4-[2-(2-oxopyrrolidin-1-yl)ethylcarbamoylamino]phenyl]butanoic acid
SMILESCC(CC(=O)O)C(=O)c1ccc(NC(=O)NCCN2CCCC2=O)cc1
InChIInChI=1S/C18H23N3O5/c1-12(11-16(23)24)17(25)13-4-6-14(7-5-13)20-18(26)19-8-10-21-9-2-3-15(21)22/h4-7,12H,2-3,8-11H2,1H3,(H,23,24)(H2,19,20,26)
InChIKeyYFEJIQUBQKFFLE-UHFFFAOYSA-N
XLogP1.72
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 2215682
ethyl 2-[4-[2-(2-oxopiperidin-1-yl)ethylcarbamoylamino]phenyl]acetate
CID 72914418
1-(4-chlorophenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea
CID 100757829
1-(4-methoxyphenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea
CID 100757854
1-(4-acetylphenyl)-3-(2-piperidin-1-ylethyl)urea
CID 60797109
4-[2-(2-oxopyrrolidin-1-yl)ethylcarbamoyl]benzene-1,3-dicarboxylic acid
CID 134109822
N-[2-(2-oxopiperidin-1-yl)ethyl]-2,2-diphenylacetamide
CID 110722740
1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100758057
3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]-2-(phenylcarbamoylamino)butanamide
CID 55340431
1-[2-(2-oxoazepan-1-yl)ethyl]-3-[(1S)-1-thiophen-2-ylethyl]urea
CID 94161198
1-[4-(oxan-2-ylmethoxy)phenyl]-3-[2-(2-oxopiperidin-1-yl)ethyl]urea
CID 118783157
1-[(2R)-2-hydroxy-3-(2-oxopyrrolidin-1-yl)propyl]-3-(4-methylphenyl)urea
CID 94783682

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-4-[4-[2-(2-oxopyrrolidin-1-yl)ethylcarbamoylamino]phenyl]butanoic acid?
The IUPAC name of 3-methyl-4-oxo-4-[4-[2-(2-oxopyrrolidin-1-yl)ethylcarbamoylamino]phenyl]butanoic acid (CID 21249126) is 3-methyl-4-oxo-4-[4-[2-(2-oxopyrrolidin-1-yl)ethylcarbamoylamino]phenyl]butanoic acid.
What is the SMILES notation for 3-methyl-4-oxo-4-[4-[2-(2-oxopyrrolidin-1-yl)ethylcarbamoylamino]phenyl]butanoic acid?
The canonical SMILES for 3-methyl-4-oxo-4-[4-[2-(2-oxopyrrolidin-1-yl)ethylcarbamoylamino]phenyl]butanoic acid is CC(CC(=O)O)C(=O)c1ccc(NC(=O)NCCN2CCCC2=O)cc1.
What is the InChIKey of 3-methyl-4-oxo-4-[4-[2-(2-oxopyrrolidin-1-yl)ethylcarbamoylamino]phenyl]butanoic acid?
The InChIKey is YFEJIQUBQKFFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-12(11-16(23)24)17(25)13-4-6-14(7-5-13)20-18(26)19-8-10-21-9-2-3-15(21)22/h4-7,12H,2-3,8-11H2,1H3,(H,23,24)(H2,19,20,26).
What are the key properties of 3-methyl-4-oxo-4-[4-[2-(2-oxopyrrolidin-1-yl)ethylcarbamoylamino]phenyl]butanoic acid?
3-methyl-4-oxo-4-[4-[2-(2-oxopyrrolidin-1-yl)ethylcarbamoylamino]phenyl]butanoic acid has a molecular weight of 361.40 g/mol, XLogP of 1.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-4-[4-[2-(2-oxopyrrolidin-1-yl)ethylcarbamoylamino]phenyl]butanoic acid is sourced from PubChem (CID 21249126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).