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

C22H27N5O4 — CID 54016137

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

(3S)-3-(5-hydroxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid (PubChem CID 54016137) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is (3S)-3-(5-hydroxy-3-pyridinyl)-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-(5-hydroxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
• PubChem CID: 54016137
• Molecular Formula: C22H27N5O4
• Molecular Weight: 425.49 g/mol
• Exact Mass: 425.21
• IUPAC Name: (3S)-3-(5-hydroxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
• SMILES: O=C(O)C[C@@H](c1cncc(O)c1)N1CCN(CCCc2ccc3c(n2)NCCC3)C1=O
• InChI: InChI=1S/C22H27N5O4/c28-18-11-16(13-23-14-18)19(12-20(29)30)27-10-9-26(22(27)31)8-2-4-17-6-5-15-3-1-7-24-21(15)25-17/h5-6,11,13-14,19,28H,1-4,7-10,12H2,(H,24,25)(H,29,30)/t19-/m0/s1
• InChIKey: KVTFJXAZTJDISE-IBGZPJMESA-N
• XLogP: 2.43
• TPSA: 118.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.49
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5-hydroxy-3-pyridinyl)-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-(5-hydroxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid (CID 54016137) is (3S)-3-(5-hydroxy-3-pyridinyl)-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-(5-hydroxy-3-pyridinyl)-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-(5-hydroxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid is O=C(O)C[C@@H](c1cncc(O)c1)N1CCN(CCCc2ccc3c(n2)NCCC3)C1=O.

What is the InChIKey of (3S)-3-(5-hydroxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?

The InChIKey is KVTFJXAZTJDISE-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N5O4/c28-18-11-16(13-23-14-18)19(12-20(29)30)27-10-9-26(22(27)31)8-2-4-17-6-5-15-3-1-7-24-21(15)25-17/h5-6,11,13-14,19,28H,1-4,7-10,12H2,(H,24,25)(H,29,30)/t19-/m0/s1.

What are the key properties of (3S)-3-(5-hydroxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?

(3S)-3-(5-hydroxy-3-pyridinyl)-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 425.49 g/mol, XLogP of 2.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(5-hydroxy-3-pyridinyl)-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 54016137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).