(2S)-3-[4-[(2,2-dimethyl-1,3-dithian-5-yl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C31H33NO5S2 — CID 102027248

About (2S)-3-[4-[(2,2-dimethyl-1,3-dithian-5-yl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2S)-3-[4-[(2,2-dimethyl-1,3-dithian-5-yl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 102027248) has the molecular formula C31H33NO5S2 and a molecular weight of 563.74 g/mol. Its IUPAC name is (2S)-3-[4-[(2,2-dimethyl-1,3-dithian-5-yl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[(2,2-dimethyl-1,3-dithian-5-yl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• PubChem CID: 102027248
• Molecular Formula: C31H33NO5S2
• Molecular Weight: 563.74 g/mol
• Exact Mass: 563.18
• IUPAC Name: (2S)-3-[4-[(2,2-dimethyl-1,3-dithian-5-yl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• SMILES: CC1(C)SCC(COc2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)CS1
• InChI: InChI=1S/C31H33NO5S2/c1-31(2)38-18-21(19-39-31)16-36-22-13-11-20(12-14-22)15-28(29(33)34)32-30(35)37-17-27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)27/h3-14,21,27-28H,15-19H2,1-2H3,(H,32,35)(H,33,34)/t28-/m0/s1
• InChIKey: WHVMVLVXLWHJCN-NDEPHWFRSA-N
• XLogP: 6.43
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.74
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(2,2-dimethyl-1,3-dithian-5-yl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The IUPAC name of (2S)-3-[4-[(2,2-dimethyl-1,3-dithian-5-yl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 102027248) is (2S)-3-[4-[(2,2-dimethyl-1,3-dithian-5-yl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for (2S)-3-[4-[(2,2-dimethyl-1,3-dithian-5-yl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for (2S)-3-[4-[(2,2-dimethyl-1,3-dithian-5-yl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CC1(C)SCC(COc2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)CS1.

What is the InChIKey of (2S)-3-[4-[(2,2-dimethyl-1,3-dithian-5-yl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The InChIKey is WHVMVLVXLWHJCN-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H33NO5S2/c1-31(2)38-18-21(19-39-31)16-36-22-13-11-20(12-14-22)15-28(29(33)34)32-30(35)37-17-27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)27/h3-14,21,27-28H,15-19H2,1-2H3,(H,32,35)(H,33,34)/t28-/m0/s1.

What are the key properties of (2S)-3-[4-[(2,2-dimethyl-1,3-dithian-5-yl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

(2S)-3-[4-[(2,2-dimethyl-1,3-dithian-5-yl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 563.74 g/mol, XLogP of 6.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[(2,2-dimethyl-1,3-dithian-5-yl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 102027248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).