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

C12H19N3O5 — CID 15428079

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

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-oxo-1,2-dihydropyrazol-4-yl)propanoate (PubChem CID 15428079) has the molecular formula C12H19N3O5 and a molecular weight of 285.30 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-oxo-1,2-dihydropyrazol-4-yl)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-oxo-1,2-dihydropyrazol-4-yl)propanoate
• PubChem CID: 15428079
• Molecular Formula: C12H19N3O5
• Molecular Weight: 285.30 g/mol
• Exact Mass: 285.13
• IUPAC Name: methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-oxo-1,2-dihydropyrazol-4-yl)propanoate
• SMILES: COC(=O)[C@H](Cc1c[nH][nH]c1=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H19N3O5/c1-12(2,3)20-11(18)14-8(10(17)19-4)5-7-6-13-15-9(7)16/h6,8H,5H2,1-4H3,(H,14,18)(H2,13,15,16)/t8-/m0/s1
• InChIKey: ZPNCOPXSUIQVBP-QMMMGPOBSA-N
• XLogP: 0.31
• TPSA: 113.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	285.30
LogP ≤ 5	0.31
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-oxo-1,2-dihydropyrazol-4-yl)propanoate?

The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-oxo-1,2-dihydropyrazol-4-yl)propanoate (CID 15428079) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-oxo-1,2-dihydropyrazol-4-yl)propanoate.

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

The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-oxo-1,2-dihydropyrazol-4-yl)propanoate is COC(=O)[C@H](Cc1c[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-oxo-1,2-dihydropyrazol-4-yl)propanoate?

The InChIKey is ZPNCOPXSUIQVBP-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H19N3O5/c1-12(2,3)20-11(18)14-8(10(17)19-4)5-7-6-13-15-9(7)16/h6,8H,5H2,1-4H3,(H,14,18)(H2,13,15,16)/t8-/m0/s1.

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

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-oxo-1,2-dihydropyrazol-4-yl)propanoate has a molecular weight of 285.30 g/mol, XLogP of 0.31, 4 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-oxo-1,2-dihydropyrazol-4-yl)propanoate is sourced from PubChem (CID 15428079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).