(2S)-3-[4-[[3-amino-5-methoxy-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]-3,5-dichlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C30H31Cl2F3N2O8 — CID 171481915

About (2S)-3-[4-[[3-amino-5-methoxy-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]-3,5-dichlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[4-[[3-amino-5-methoxy-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]-3,5-dichlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 171481915) has the molecular formula C30H31Cl2F3N2O8 and a molecular weight of 675.48 g/mol. Its IUPAC name is (2S)-3-[4-[[3-amino-5-methoxy-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]-3,5-dichlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[[3-amino-5-methoxy-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]-3,5-dichlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 171481915
• Molecular Formula: C30H31Cl2F3N2O8
• Molecular Weight: 675.48 g/mol
• Exact Mass: 674.14
• IUPAC Name: (2S)-3-[4-[[3-amino-5-methoxy-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]-3,5-dichlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: COc1cc(N)c(OCc2ccc(OC(F)(F)F)cc2)c(COc2c(Cl)cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc2Cl)c1
• InChI: InChI=1S/C30H31Cl2F3N2O8/c1-29(2,3)45-28(40)37-24(27(38)39)11-17-9-21(31)26(22(32)10-17)43-15-18-12-20(41-4)13-23(36)25(18)42-14-16-5-7-19(8-6-16)44-30(33,34)35/h5-10,12-13,24H,11,14-15,36H2,1-4H3,(H,37,40)(H,38,39)/t24-/m0/s1
• InChIKey: TZXQRRUWDZKOOS-DEOSSOPVSA-N
• XLogP: 7.16
• TPSA: 138.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.48
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[[3-amino-5-methoxy-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]-3,5-dichlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of (2S)-3-[4-[[3-amino-5-methoxy-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]-3,5-dichlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 171481915) is (2S)-3-[4-[[3-amino-5-methoxy-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]-3,5-dichlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-[[3-amino-5-methoxy-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]-3,5-dichlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[4-[[3-amino-5-methoxy-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]-3,5-dichlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COc1cc(N)c(OCc2ccc(OC(F)(F)F)cc2)c(COc2c(Cl)cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc2Cl)c1.

What is the InChIKey of (2S)-3-[4-[[3-amino-5-methoxy-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]-3,5-dichlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is TZXQRRUWDZKOOS-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H31Cl2F3N2O8/c1-29(2,3)45-28(40)37-24(27(38)39)11-17-9-21(31)26(22(32)10-17)43-15-18-12-20(41-4)13-23(36)25(18)42-14-16-5-7-19(8-6-16)44-30(33,34)35/h5-10,12-13,24H,11,14-15,36H2,1-4H3,(H,37,40)(H,38,39)/t24-/m0/s1.

What are the key properties of (2S)-3-[4-[[3-amino-5-methoxy-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]-3,5-dichlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

(2S)-3-[4-[[3-amino-5-methoxy-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]-3,5-dichlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 675.48 g/mol, XLogP of 7.16, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[[3-amino-5-methoxy-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methoxy]-3,5-dichlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 171481915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).