[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate

C18H22N2O7 — CID 8675280

About [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate (PubChem CID 8675280) has the molecular formula C18H22N2O7 and a molecular weight of 378.38 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
• PubChem CID: 8675280
• Molecular Formula: C18H22N2O7
• Molecular Weight: 378.38 g/mol
• Exact Mass: 378.14
• IUPAC Name: [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
• SMILES: COc1cc(/C=C/C(=O)O[C@H](C(=O)NC(N)=O)C(C)C)cc2c1OCCO2
• InChI: InChI=1S/C18H22N2O7/c1-10(2)15(17(22)20-18(19)23)27-14(21)5-4-11-8-12(24-3)16-13(9-11)25-6-7-26-16/h4-5,8-10,15H,6-7H2,1-3H3,(H3,19,20,22,23)/b5-4+/t15-/m0/s1
• InChIKey: LSHYIVHISPUOMP-RGDDUWESSA-N
• XLogP: 1.24
• TPSA: 126.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.38
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?

The IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate (CID 8675280) is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate.

What is the SMILES notation for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?

The canonical SMILES for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate is COc1cc(/C=C/C(=O)O[C@H](C(=O)NC(N)=O)C(C)C)cc2c1OCCO2.

What is the InChIKey of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?

The InChIKey is LSHYIVHISPUOMP-RGDDUWESSA-N. The full InChI is InChI=1S/C18H22N2O7/c1-10(2)15(17(22)20-18(19)23)27-14(21)5-4-11-8-12(24-3)16-13(9-11)25-6-7-26-16/h4-5,8-10,15H,6-7H2,1-3H3,(H3,19,20,22,23)/b5-4+/t15-/m0/s1.

What are the key properties of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate has a molecular weight of 378.38 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate is sourced from PubChem (CID 8675280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).