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

C24H27ClN6O5S — CID 139414334

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

(2S)-2-[(2-chlorophenyl)methylsulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid (PubChem CID 139414334) has the molecular formula C24H27ClN6O5S and a molecular weight of 547.04 g/mol. Its IUPAC name is (2S)-2-[(2-chlorophenyl)methylsulfonylamino]-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-[(2-chlorophenyl)methylsulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
• PubChem CID: 139414334
• Molecular Formula: C24H27ClN6O5S
• Molecular Weight: 547.04 g/mol
• Exact Mass: 546.15
• IUPAC Name: (2S)-2-[(2-chlorophenyl)methylsulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
• SMILES: O=C(NC[C@H](NS(=O)(=O)Cc1ccccc1Cl)C(=O)O)c1cnn(CCc2ccc3c(n2)NCCC3)c1
• InChI: InChI=1S/C24H27ClN6O5S/c25-20-6-2-1-4-17(20)15-37(35,36)30-21(24(33)34)13-27-23(32)18-12-28-31(14-18)11-9-19-8-7-16-5-3-10-26-22(16)29-19/h1-2,4,6-8,12,14,21,30H,3,5,9-11,13,15H2,(H,26,29)(H,27,32)(H,33,34)/t21-/m0/s1
• InChIKey: XOTJBZAQHRDHHX-NRFANRHFSA-N
• XLogP: 1.83
• TPSA: 155.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.04
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chlorophenyl)methylsulfonylamino]-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-[(2-chlorophenyl)methylsulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid (CID 139414334) is (2S)-2-[(2-chlorophenyl)methylsulfonylamino]-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-[(2-chlorophenyl)methylsulfonylamino]-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-[(2-chlorophenyl)methylsulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid is O=C(NC[C@H](NS(=O)(=O)Cc1ccccc1Cl)C(=O)O)c1cnn(CCc2ccc3c(n2)NCCC3)c1.

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

The InChIKey is XOTJBZAQHRDHHX-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27ClN6O5S/c25-20-6-2-1-4-17(20)15-37(35,36)30-21(24(33)34)13-27-23(32)18-12-28-31(14-18)11-9-19-8-7-16-5-3-10-26-22(16)29-19/h1-2,4,6-8,12,14,21,30H,3,5,9-11,13,15H2,(H,26,29)(H,27,32)(H,33,34)/t21-/m0/s1.

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

(2S)-2-[(2-chlorophenyl)methylsulfonylamino]-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 547.04 g/mol, XLogP of 1.83, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-chlorophenyl)methylsulfonylamino]-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 139414334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).