4-methoxy-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]butanoic acid

C18H22N2O4 — CID 120702245

IUPAC4-methoxy-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]butanoic acid
SMILESCOCCC(NC(=O)CCc1ccc(-c2ccccc2)[nH]1)C(=O)O
InChIInChI=1S/C18H22N2O4/c1-24-12-11-16(18(22)23)20-17(21)10-8-14-7-9-15(19-14)13-5-3-2-4-6-13/h2-7,9,16,19H,8,10-12H2,1H3,(H,20,21)(H,22,23)
InChIKeyZNZWSHJFBAGIIA-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.22
Rot. Bonds9

About 4-methoxy-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]butanoic acid

4-methoxy-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]butanoic acid (PubChem CID 120702245) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 4-methoxy-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]butanoic acid
PubChem CID120702245
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name4-methoxy-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]butanoic acid
SMILESCOCCC(NC(=O)CCc1ccc(-c2ccccc2)[nH]1)C(=O)O
InChIInChI=1S/C18H22N2O4/c1-24-12-11-16(18(22)23)20-17(21)10-8-14-7-9-15(19-14)13-5-3-2-4-6-13/h2-7,9,16,19H,8,10-12H2,1H3,(H,20,21)(H,22,23)
InChIKeyZNZWSHJFBAGIIA-UHFFFAOYSA-N
XLogP2.22
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl 2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]propanedioate
CID 55909518
4-methoxy-2-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoylamino]butanoic acid
CID 120703097
2-[3-(1H-indol-3-yl)propanoylamino]-4-methoxybutanoic acid
CID 120701902
4-methoxy-2-(3-phenylmethoxypropanoylamino)butanoic acid
CID 120702080
4-methoxy-2-[(4-methyl-4-phenylpentanoyl)amino]butanoic acid
CID 120703228
4-methoxy-2-[3-(2-methylphenoxy)propanoylamino]butanoic acid
CID 62478591
2-[3-(2-bromo-5-chlorophenyl)propanoylamino]-4-methoxybutanoic acid
CID 120701937
4-methoxy-2-[3-(1-methylindol-3-yl)propanoylamino]butanoic acid
CID 120702815
2-[3-(5-chlorothiophen-2-yl)propanoylamino]-4-methoxybutanoic acid
CID 120703252
2-[(3-amino-3-phenylpropanoyl)amino]-4-methoxybutanoic acid
CID 62478473
2-(3-ethoxypropanoylamino)-4-methoxybutanoic acid
CID 62589911
4-methoxy-2-[3-(1,3-thiazol-2-yl)propanoylamino]butanoic acid
CID 120702808

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]butanoic acid?
The IUPAC name of 4-methoxy-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]butanoic acid (CID 120702245) is 4-methoxy-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 4-methoxy-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]butanoic acid?
The canonical SMILES for 4-methoxy-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]butanoic acid is COCCC(NC(=O)CCc1ccc(-c2ccccc2)[nH]1)C(=O)O.
What is the InChIKey of 4-methoxy-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]butanoic acid?
The InChIKey is ZNZWSHJFBAGIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-24-12-11-16(18(22)23)20-17(21)10-8-14-7-9-15(19-14)13-5-3-2-4-6-13/h2-7,9,16,19H,8,10-12H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-methoxy-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]butanoic acid?
4-methoxy-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]butanoic acid has a molecular weight of 330.38 g/mol, XLogP of 2.22, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 120702245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).