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

C24H28N6O6S — CID 139414412

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

(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid (PubChem CID 139414412) has the molecular formula C24H28N6O6S and a molecular weight of 528.59 g/mol. Its IUPAC name is (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
• PubChem CID: 139414412
• Molecular Formula: C24H28N6O6S
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.18
• IUPAC Name: (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
• SMILES: COc1ccc(S(=O)(=O)N[C@@H](CNC(=O)c2cnn(CCc3ccc4c(n3)NCCC4)c2)C(=O)O)cc1
• InChI: InChI=1S/C24H28N6O6S/c1-36-19-6-8-20(9-7-19)37(34,35)29-21(24(32)33)14-26-23(31)17-13-27-30(15-17)12-10-18-5-4-16-3-2-11-25-22(16)28-18/h4-9,13,15,21,29H,2-3,10-12,14H2,1H3,(H,25,28)(H,26,31)(H,32,33)/t21-/m0/s1
• InChIKey: KVUCFABOFHNCFE-NRFANRHFSA-N
• XLogP: 1.05
• TPSA: 164.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid (CID 139414412) is (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid.

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

The canonical SMILES for (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid is COc1ccc(S(=O)(=O)N[C@@H](CNC(=O)c2cnn(CCc3ccc4c(n3)NCCC4)c2)C(=O)O)cc1.

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

The InChIKey is KVUCFABOFHNCFE-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28N6O6S/c1-36-19-6-8-20(9-7-19)37(34,35)29-21(24(32)33)14-26-23(31)17-13-27-30(15-17)12-10-18-5-4-16-3-2-11-25-22(16)28-18/h4-9,13,15,21,29H,2-3,10-12,14H2,1H3,(H,25,28)(H,26,31)(H,32,33)/t21-/m0/s1.

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

(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid has a molecular weight of 528.59 g/mol, XLogP of 1.05, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 139414412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).