ethyl (2S,3S)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylate

C19H25NO7 — CID 172523390

About ethyl (2S,3S)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylate

ethyl (2S,3S)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylate (PubChem CID 172523390) has the molecular formula C19H25NO7 and a molecular weight of 379.41 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,3S)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylate
• PubChem CID: 172523390
• Molecular Formula: C19H25NO7
• Molecular Weight: 379.41 g/mol
• Exact Mass: 379.16
• IUPAC Name: ethyl (2S,3S)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylate
• SMILES: CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C19H25NO7/c1-5-25-18(24)15-14(26-15)16(22)20-13(17(23)27-19(2,3)4)10-11-6-8-12(21)9-7-11/h6-9,13-15,21H,5,10H2,1-4H3,(H,20,22)/t13-,14-,15-/m0/s1
• InChIKey: GCAAUQWSLVCUIH-KKUMJFAQSA-N
• XLogP: 1.09
• TPSA: 114.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.41
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylate?

The IUPAC name of ethyl (2S,3S)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylate (CID 172523390) is ethyl (2S,3S)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylate.

What is the SMILES notation for ethyl (2S,3S)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylate?

The canonical SMILES for ethyl (2S,3S)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylate is CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC(C)(C)C.

What is the InChIKey of ethyl (2S,3S)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylate?

The InChIKey is GCAAUQWSLVCUIH-KKUMJFAQSA-N. The full InChI is InChI=1S/C19H25NO7/c1-5-25-18(24)15-14(26-15)16(22)20-13(17(23)27-19(2,3)4)10-11-6-8-12(21)9-7-11/h6-9,13-15,21H,5,10H2,1-4H3,(H,20,22)/t13-,14-,15-/m0/s1.

What are the key properties of ethyl (2S,3S)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylate?

ethyl (2S,3S)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylate has a molecular weight of 379.41 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,3S)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylate is sourced from PubChem (CID 172523390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).