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

C25H31FN4O4 — CID 10162287

IUPAC(3S)-3-(4-ethoxy-3-fluorophenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
SMILESCCOc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2=O)cc1F
InChIInChI=1S/C25H31FN4O4/c1-2-34-22-10-8-18(15-20(22)26)21(16-23(31)32)30-14-13-29(25(30)33)12-4-6-19-9-7-17-5-3-11-27-24(17)28-19/h7-10,15,21H,2-6,11-14,16H2,1H3,(H,27,28)(H,31,32)/t21-/m0/s1
InChIKeyLDUKSVZQRUFUNL-NRFANRHFSA-N
MW470.55 g/mol
LogP3.86
Rot. Bonds10

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

(3S)-3-(4-ethoxy-3-fluorophenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid (PubChem CID 10162287) has the molecular formula C25H31FN4O4 and a molecular weight of 470.55 g/mol. Its IUPAC name is (3S)-3-(4-ethoxy-3-fluorophenyl)-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-(4-ethoxy-3-fluorophenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
PubChem CID10162287
Molecular FormulaC25H31FN4O4
Molecular Weight470.55 g/mol
Exact Mass470.23
IUPAC Name(3S)-3-(4-ethoxy-3-fluorophenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
SMILESCCOc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2=O)cc1F
InChIInChI=1S/C25H31FN4O4/c1-2-34-22-10-8-18(15-20(22)26)21(16-23(31)32)30-14-13-29(25(30)33)12-4-6-19-9-7-17-5-3-11-27-24(17)28-19/h7-10,15,21H,2-6,11-14,16H2,1H3,(H,27,28)(H,31,32)/t21-/m0/s1
InChIKeyLDUKSVZQRUFUNL-NRFANRHFSA-N
XLogP3.86
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-ethoxy-3-fluorophenyl)-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-(4-ethoxy-3-fluorophenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid (CID 10162287) is (3S)-3-(4-ethoxy-3-fluorophenyl)-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-(4-ethoxy-3-fluorophenyl)-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-(4-ethoxy-3-fluorophenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid is CCOc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2=O)cc1F.
What is the InChIKey of (3S)-3-(4-ethoxy-3-fluorophenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
The InChIKey is LDUKSVZQRUFUNL-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31FN4O4/c1-2-34-22-10-8-18(15-20(22)26)21(16-23(31)32)30-14-13-29(25(30)33)12-4-6-19-9-7-17-5-3-11-27-24(17)28-19/h7-10,15,21H,2-6,11-14,16H2,1H3,(H,27,28)(H,31,32)/t21-/m0/s1.
What are the key properties of (3S)-3-(4-ethoxy-3-fluorophenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
(3S)-3-(4-ethoxy-3-fluorophenyl)-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 470.55 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-ethoxy-3-fluorophenyl)-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 10162287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).