(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid

C24H29FN4O4 — CID 11134241

IUPAC(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2=O)cc1F
InChIInChI=1S/C24H29FN4O4/c1-33-21-9-7-17(14-19(21)25)20(15-22(30)31)29-13-12-28(24(29)32)11-3-5-18-8-6-16-4-2-10-26-23(16)27-18/h6-9,14,20H,2-5,10-13,15H2,1H3,(H,26,27)(H,30,31)/t20-/m0/s1
InChIKeyRGDXUISAOHECQH-FQEVSTJZSA-N
MW456.52 g/mol
LogP3.47
Rot. Bonds9

About (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid

(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid (PubChem CID 11134241) has the molecular formula C24H29FN4O4 and a molecular weight of 456.52 g/mol. Its IUPAC name is (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
PubChem CID11134241
Molecular FormulaC24H29FN4O4
Molecular Weight456.52 g/mol
Exact Mass456.22
IUPAC Name(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2=O)cc1F
InChIInChI=1S/C24H29FN4O4/c1-33-21-9-7-17(14-19(21)25)20(15-22(30)31)29-13-12-28(24(29)32)11-3-5-18-8-6-16-4-2-10-26-23(16)27-18/h6-9,14,20H,2-5,10-13,15H2,1H3,(H,26,27)(H,30,31)/t20-/m0/s1
InChIKeyRGDXUISAOHECQH-FQEVSTJZSA-N
XLogP3.47
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
The IUPAC name of (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid (CID 11134241) is (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid.
What is the SMILES notation for (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
The canonical SMILES for (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid is COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2=O)cc1F.
What is the InChIKey of (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
The InChIKey is RGDXUISAOHECQH-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29FN4O4/c1-33-21-9-7-17(14-19(21)25)20(15-22(30)31)29-13-12-28(24(29)32)11-3-5-18-8-6-16-4-2-10-26-23(16)27-18/h6-9,14,20H,2-5,10-13,15H2,1H3,(H,26,27)(H,30,31)/t20-/m0/s1.
What are the key properties of (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid has a molecular weight of 456.52 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid is sourced from PubChem (CID 11134241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).