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

C18H23NO5 — CID 177027533

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

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-oxo-2,3-dihydroinden-4-yl)propanoate (PubChem CID 177027533) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-oxo-2,3-dihydroinden-4-yl)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-oxo-2,3-dihydroinden-4-yl)propanoate
• PubChem CID: 177027533
• Molecular Formula: C18H23NO5
• Molecular Weight: 333.38 g/mol
• Exact Mass: 333.16
• IUPAC Name: methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-oxo-2,3-dihydroinden-4-yl)propanoate
• SMILES: COC(=O)[C@H](Cc1cccc2c1CCC2=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H23NO5/c1-18(2,3)24-17(22)19-14(16(21)23-4)10-11-6-5-7-13-12(11)8-9-15(13)20/h5-7,14H,8-10H2,1-4H3,(H,19,22)/t14-/m0/s1
• InChIKey: WWZSVBXYRUNPIQ-AWEZNQCLSA-N
• XLogP: 2.42
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.38
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-oxo-2,3-dihydroinden-4-yl)propanoate (CID 177027533) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-oxo-2,3-dihydroinden-4-yl)propanoate.

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

The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-oxo-2,3-dihydroinden-4-yl)propanoate is COC(=O)[C@H](Cc1cccc2c1CCC2=O)NC(=O)OC(C)(C)C.

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

The InChIKey is WWZSVBXYRUNPIQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23NO5/c1-18(2,3)24-17(22)19-14(16(21)23-4)10-11-6-5-7-13-12(11)8-9-15(13)20/h5-7,14H,8-10H2,1-4H3,(H,19,22)/t14-/m0/s1.

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

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-oxo-2,3-dihydroinden-4-yl)propanoate has a molecular weight of 333.38 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 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-(1-oxo-2,3-dihydroinden-4-yl)propanoate is sourced from PubChem (CID 177027533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).