2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate

C20H31NO6 — CID 139978759

About 2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate

2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate (PubChem CID 139978759) has the molecular formula C20H31NO6 and a molecular weight of 381.47 g/mol. Its IUPAC name is 2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: 2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
• PubChem CID: 139978759
• Molecular Formula: C20H31NO6
• Molecular Weight: 381.47 g/mol
• Exact Mass: 381.22
• IUPAC Name: 2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
• SMILES: COCN(C(=O)OC(C)(C)C)[C@H](C(=O)OCCc1ccccc1O)C(C)C
• InChI: InChI=1S/C20H31NO6/c1-14(2)17(21(13-25-6)19(24)27-20(3,4)5)18(23)26-12-11-15-9-7-8-10-16(15)22/h7-10,14,17,22H,11-13H2,1-6H3/t17-/m0/s1
• InChIKey: OCFSRBVUGCRJAM-KRWDZBQOSA-N
• XLogP: 3.34
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.47
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate?

The IUPAC name of 2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate (CID 139978759) is 2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate.

What is the SMILES notation for 2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate?

The canonical SMILES for 2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate is COCN(C(=O)OC(C)(C)C)[C@H](C(=O)OCCc1ccccc1O)C(C)C.

What is the InChIKey of 2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate?

The InChIKey is OCFSRBVUGCRJAM-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H31NO6/c1-14(2)17(21(13-25-6)19(24)27-20(3,4)5)18(23)26-12-11-15-9-7-8-10-16(15)22/h7-10,14,17,22H,11-13H2,1-6H3/t17-/m0/s1.

What are the key properties of 2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate?

2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate has a molecular weight of 381.47 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 139978759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).