2-(phenylmethoxycarbonylamino)-3-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]pyrazol-4-yl]propanoic acid

C24H27N5O4 — CID 156522738

About 2-(phenylmethoxycarbonylamino)-3-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]pyrazol-4-yl]propanoic acid

2-(phenylmethoxycarbonylamino)-3-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]pyrazol-4-yl]propanoic acid (PubChem CID 156522738) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-(phenylmethoxycarbonylamino)-3-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]pyrazol-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-(phenylmethoxycarbonylamino)-3-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]pyrazol-4-yl]propanoic acid
• PubChem CID: 156522738
• Molecular Formula: C24H27N5O4
• Molecular Weight: 449.51 g/mol
• Exact Mass: 449.21
• IUPAC Name: 2-(phenylmethoxycarbonylamino)-3-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]pyrazol-4-yl]propanoic acid
• SMILES: O=C(NC(Cc1cnn(CCc2cnc3c(c2)CCCN3)c1)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C24H27N5O4/c30-23(31)21(28-24(32)33-16-17-5-2-1-3-6-17)12-19-14-27-29(15-19)10-8-18-11-20-7-4-9-25-22(20)26-13-18/h1-3,5-6,11,13-15,21H,4,7-10,12,16H2,(H,25,26)(H,28,32)(H,30,31)
• InChIKey: MCRLRWQBGDBSFE-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 118.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.51
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(phenylmethoxycarbonylamino)-3-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]pyrazol-4-yl]propanoic acid?

The IUPAC name of 2-(phenylmethoxycarbonylamino)-3-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]pyrazol-4-yl]propanoic acid (CID 156522738) is 2-(phenylmethoxycarbonylamino)-3-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]pyrazol-4-yl]propanoic acid.

What is the SMILES notation for 2-(phenylmethoxycarbonylamino)-3-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]pyrazol-4-yl]propanoic acid?

The canonical SMILES for 2-(phenylmethoxycarbonylamino)-3-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]pyrazol-4-yl]propanoic acid is O=C(NC(Cc1cnn(CCc2cnc3c(c2)CCCN3)c1)C(=O)O)OCc1ccccc1.

What is the InChIKey of 2-(phenylmethoxycarbonylamino)-3-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]pyrazol-4-yl]propanoic acid?

The InChIKey is MCRLRWQBGDBSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c30-23(31)21(28-24(32)33-16-17-5-2-1-3-6-17)12-19-14-27-29(15-19)10-8-18-11-20-7-4-9-25-22(20)26-13-18/h1-3,5-6,11,13-15,21H,4,7-10,12,16H2,(H,25,26)(H,28,32)(H,30,31).

What are the key properties of 2-(phenylmethoxycarbonylamino)-3-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]pyrazol-4-yl]propanoic acid?

2-(phenylmethoxycarbonylamino)-3-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]pyrazol-4-yl]propanoic acid has a molecular weight of 449.51 g/mol, XLogP of 2.80, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(phenylmethoxycarbonylamino)-3-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 156522738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).