[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

C20H18N2O7 — CID 8727357

About [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (PubChem CID 8727357) has the molecular formula C20H18N2O7 and a molecular weight of 398.37 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

• Compound Name: [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
• PubChem CID: 8727357
• Molecular Formula: C20H18N2O7
• Molecular Weight: 398.37 g/mol
• Exact Mass: 398.11
• IUPAC Name: [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
• SMILES: C[C@H](OC(=O)CCn1c(=O)oc2ccccc21)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H18N2O7/c1-12(19(24)21-13-6-7-16-17(10-13)27-11-26-16)28-18(23)8-9-22-14-4-2-3-5-15(14)29-20(22)25/h2-7,10,12H,8-9,11H2,1H3,(H,21,24)/t12-/m0/s1
• InChIKey: UXWYULSNECMRDS-LBPRGKRZSA-N
• XLogP: 2.28
• TPSA: 109.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.37
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?

The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (CID 8727357) is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.

What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?

The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is C[C@H](OC(=O)CCn1c(=O)oc2ccccc21)C(=O)Nc1ccc2c(c1)OCO2.

What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?

The InChIKey is UXWYULSNECMRDS-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18N2O7/c1-12(19(24)21-13-6-7-16-17(10-13)27-11-26-16)28-18(23)8-9-22-14-4-2-3-5-15(14)29-20(22)25/h2-7,10,12H,8-9,11H2,1H3,(H,21,24)/t12-/m0/s1.

What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 398.37 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 8727357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).