(3S)-3-hydroxy-3-[(2R,3R)-1-phenylmethoxycarbonyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-yl]propanoic acid

C32H45NO6 — CID 11249693

About (3S)-3-hydroxy-3-[(2R,3R)-1-phenylmethoxycarbonyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-yl]propanoic acid

(3S)-3-hydroxy-3-[(2R,3R)-1-phenylmethoxycarbonyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-yl]propanoic acid (PubChem CID 11249693) has the molecular formula C32H45NO6 and a molecular weight of 539.71 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-[(2R,3R)-1-phenylmethoxycarbonyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-hydroxy-3-[(2R,3R)-1-phenylmethoxycarbonyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-yl]propanoic acid
• PubChem CID: 11249693
• Molecular Formula: C32H45NO6
• Molecular Weight: 539.71 g/mol
• Exact Mass: 539.32
• IUPAC Name: (3S)-3-hydroxy-3-[(2R,3R)-1-phenylmethoxycarbonyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-yl]propanoic acid
• SMILES: CC(C)c1cc(C(C)C)c([C@H](C)O[C@@H]2CCN(C(=O)OCc3ccccc3)[C@@H]2[C@@H](O)CC(=O)O)c(C(C)C)c1
• InChI: InChI=1S/C32H45NO6/c1-19(2)24-15-25(20(3)4)30(26(16-24)21(5)6)22(7)39-28-13-14-33(31(28)27(34)17-29(35)36)32(37)38-18-23-11-9-8-10-12-23/h8-12,15-16,19-22,27-28,31,34H,13-14,17-18H2,1-7H3,(H,35,36)/t22-,27-,28+,31+/m0/s1
• InChIKey: RIQNYOCXRUAKKJ-UEAYBPRSSA-N
• XLogP: 6.75
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.71
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-[(2R,3R)-1-phenylmethoxycarbonyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-yl]propanoic acid?

The IUPAC name of (3S)-3-hydroxy-3-[(2R,3R)-1-phenylmethoxycarbonyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-yl]propanoic acid (CID 11249693) is (3S)-3-hydroxy-3-[(2R,3R)-1-phenylmethoxycarbonyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-yl]propanoic acid.

What is the SMILES notation for (3S)-3-hydroxy-3-[(2R,3R)-1-phenylmethoxycarbonyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-yl]propanoic acid?

The canonical SMILES for (3S)-3-hydroxy-3-[(2R,3R)-1-phenylmethoxycarbonyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-yl]propanoic acid is CC(C)c1cc(C(C)C)c([C@H](C)O[C@@H]2CCN(C(=O)OCc3ccccc3)[C@@H]2[C@@H](O)CC(=O)O)c(C(C)C)c1.

What is the InChIKey of (3S)-3-hydroxy-3-[(2R,3R)-1-phenylmethoxycarbonyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-yl]propanoic acid?

The InChIKey is RIQNYOCXRUAKKJ-UEAYBPRSSA-N. The full InChI is InChI=1S/C32H45NO6/c1-19(2)24-15-25(20(3)4)30(26(16-24)21(5)6)22(7)39-28-13-14-33(31(28)27(34)17-29(35)36)32(37)38-18-23-11-9-8-10-12-23/h8-12,15-16,19-22,27-28,31,34H,13-14,17-18H2,1-7H3,(H,35,36)/t22-,27-,28+,31+/m0/s1.

What are the key properties of (3S)-3-hydroxy-3-[(2R,3R)-1-phenylmethoxycarbonyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-yl]propanoic acid?

(3S)-3-hydroxy-3-[(2R,3R)-1-phenylmethoxycarbonyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-yl]propanoic acid has a molecular weight of 539.71 g/mol, XLogP of 6.75, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-hydroxy-3-[(2R,3R)-1-phenylmethoxycarbonyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 11249693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).