methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-naphthalen-2-yl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate

C22H25N3O5 — CID 11452634

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-naphthalen-2-yl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-naphthalen-2-yl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate (PubChem CID 11452634) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-naphthalen-2-yl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-naphthalen-2-yl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
• PubChem CID: 11452634
• Molecular Formula: C22H25N3O5
• Molecular Weight: 411.46 g/mol
• Exact Mass: 411.18
• IUPAC Name: methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-naphthalen-2-yl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
• SMILES: COC(=O)[C@H](Cc1c(-c2ccc3ccccc3c2)[nH][nH]c1=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H25N3O5/c1-22(2,3)30-21(28)23-17(20(27)29-4)12-16-18(24-25-19(16)26)15-10-9-13-7-5-6-8-14(13)11-15/h5-11,17H,12H2,1-4H3,(H,23,28)(H2,24,25,26)/t17-/m0/s1
• InChIKey: ZWDLVQARXJAESW-KRWDZBQOSA-N
• XLogP: 3.13
• TPSA: 113.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.46
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-naphthalen-2-yl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate?

The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-naphthalen-2-yl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate (CID 11452634) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-naphthalen-2-yl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate.

What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-naphthalen-2-yl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate?

The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-naphthalen-2-yl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate is COC(=O)[C@H](Cc1c(-c2ccc3ccccc3c2)[nH][nH]c1=O)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-naphthalen-2-yl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate?

The InChIKey is ZWDLVQARXJAESW-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-22(2,3)30-21(28)23-17(20(27)29-4)12-16-18(24-25-19(16)26)15-10-9-13-7-5-6-8-14(13)11-15/h5-11,17H,12H2,1-4H3,(H,23,28)(H2,24,25,26)/t17-/m0/s1.

What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-naphthalen-2-yl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate?

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-naphthalen-2-yl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate has a molecular weight of 411.46 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-naphthalen-2-yl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate is sourced from PubChem (CID 11452634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).