(2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C15H21NO6 — CID 14110515

About (2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 14110515) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 14110515
• Molecular Formula: C15H21NO6
• Molecular Weight: 311.33 g/mol
• Exact Mass: 311.14
• IUPAC Name: (2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: COc1ccc([C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
• InChI: InChI=1S/C15H21NO6/c1-15(2,3)22-14(20)16-11(13(18)19)12(17)9-5-7-10(21-4)8-6-9/h5-8,11-12,17H,1-4H3,(H,16,20)(H,18,19)/t11-,12+/m0/s1
• InChIKey: DKLAHKISZYXPOL-NWDGAFQWSA-N
• XLogP: 1.71
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.33
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of (2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 14110515) is (2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for (2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for (2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COc1ccc([C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1.

What is the InChIKey of (2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is DKLAHKISZYXPOL-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H21NO6/c1-15(2,3)22-14(20)16-11(13(18)19)12(17)9-5-7-10(21-4)8-6-9/h5-8,11-12,17H,1-4H3,(H,16,20)(H,18,19)/t11-,12+/m0/s1.

What are the key properties of (2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

(2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 311.33 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 14110515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).