(3S)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

C25H29N5O4 — CID 139414396

About (3S)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

(3S)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 139414396) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is (3S)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
• PubChem CID: 139414396
• Molecular Formula: C25H29N5O4
• Molecular Weight: 463.54 g/mol
• Exact Mass: 463.22
• IUPAC Name: (3S)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
• SMILES: Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cnn(CCc2ccc3c(n2)NCCC3)c1CO
• InChI: InChI=1S/C25H29N5O4/c1-16-5-2-3-7-19(16)21(13-23(32)33)29-25(34)20-14-27-30(22(20)15-31)12-10-18-9-8-17-6-4-11-26-24(17)28-18/h2-3,5,7-9,14,21,31H,4,6,10-13,15H2,1H3,(H,26,28)(H,29,34)(H,32,33)/t21-/m0/s1
• InChIKey: FWCBEIODBSCBQT-NRFANRHFSA-N
• XLogP: 2.63
• TPSA: 129.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.54
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?

The IUPAC name of (3S)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (CID 139414396) is (3S)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.

What is the SMILES notation for (3S)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?

The canonical SMILES for (3S)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cnn(CCc2ccc3c(n2)NCCC3)c1CO.

What is the InChIKey of (3S)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?

The InChIKey is FWCBEIODBSCBQT-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-16-5-2-3-7-19(16)21(13-23(32)33)29-25(34)20-14-27-30(22(20)15-31)12-10-18-9-8-17-6-4-11-26-24(17)28-18/h2-3,5,7-9,14,21,31H,4,6,10-13,15H2,1H3,(H,26,28)(H,29,34)(H,32,33)/t21-/m0/s1.

What are the key properties of (3S)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?

(3S)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 463.54 g/mol, XLogP of 2.63, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 139414396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).