2-[4-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetic acid

C21H31NO7 — CID 18393868

About 2-[4-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetic acid

2-[4-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetic acid (PubChem CID 18393868) has the molecular formula C21H31NO7 and a molecular weight of 409.48 g/mol. Its IUPAC name is 2-[4-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetic acid
• PubChem CID: 18393868
• Molecular Formula: C21H31NO7
• Molecular Weight: 409.48 g/mol
• Exact Mass: 409.21
• IUPAC Name: 2-[4-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetic acid
• SMILES: C[C@@H](OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)c1ccc(OCC(=O)O)cc1
• InChI: InChI=1S/C21H31NO7/c1-13(28-20(2,3)4)17(22-19(26)29-21(5,6)7)18(25)14-8-10-15(11-9-14)27-12-16(23)24/h8-11,13,17H,12H2,1-7H3,(H,22,26)(H,23,24)/t13-,17+/m1/s1
• InChIKey: BXLXYLMVBJJUTE-DYVFJYSZSA-N
• XLogP: 3.43
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.48
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetic acid?

The IUPAC name of 2-[4-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetic acid (CID 18393868) is 2-[4-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetic acid is C[C@@H](OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)c1ccc(OCC(=O)O)cc1.

What is the InChIKey of 2-[4-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetic acid?

The InChIKey is BXLXYLMVBJJUTE-DYVFJYSZSA-N. The full InChI is InChI=1S/C21H31NO7/c1-13(28-20(2,3)4)17(22-19(26)29-21(5,6)7)18(25)14-8-10-15(11-9-14)27-12-16(23)24/h8-11,13,17H,12H2,1-7H3,(H,22,26)(H,23,24)/t13-,17+/m1/s1.

What are the key properties of 2-[4-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetic acid?

2-[4-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetic acid has a molecular weight of 409.48 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetic acid is sourced from PubChem (CID 18393868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).