(2S)-2-[[(2S,3R)-4-(3-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid

C24H26F4N2O7 — CID 172569492

About (2S)-2-[[(2S,3R)-4-(3-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid

(2S)-2-[[(2S,3R)-4-(3-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid (PubChem CID 172569492) has the molecular formula C24H26F4N2O7 and a molecular weight of 530.47 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-4-(3-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3R)-4-(3-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid
• PubChem CID: 172569492
• Molecular Formula: C24H26F4N2O7
• Molecular Weight: 530.47 g/mol
• Exact Mass: 530.17
• IUPAC Name: (2S)-2-[[(2S,3R)-4-(3-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid
• SMILES: CC(C)(C)OC(=O)N[C@H](Cc1cccc(F)c1)[C@H](O)C(=O)N[C@H](C(=O)O)c1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C24H26F4N2O7/c1-23(2,3)37-22(35)29-17(11-13-6-4-8-15(25)10-13)19(31)20(32)30-18(21(33)34)14-7-5-9-16(12-14)36-24(26,27)28/h4-10,12,17-19,31H,11H2,1-3H3,(H,29,35)(H,30,32)(H,33,34)/t17-,18+,19+/m1/s1
• InChIKey: GUSOQOWRMHRSTQ-QYZOEREBSA-N
• XLogP: 3.46
• TPSA: 134.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.47
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-4-(3-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid?

The IUPAC name of (2S)-2-[[(2S,3R)-4-(3-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid (CID 172569492) is (2S)-2-[[(2S,3R)-4-(3-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid.

What is the SMILES notation for (2S)-2-[[(2S,3R)-4-(3-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid?

The canonical SMILES for (2S)-2-[[(2S,3R)-4-(3-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid is CC(C)(C)OC(=O)N[C@H](Cc1cccc(F)c1)[C@H](O)C(=O)N[C@H](C(=O)O)c1cccc(OC(F)(F)F)c1.

What is the InChIKey of (2S)-2-[[(2S,3R)-4-(3-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid?

The InChIKey is GUSOQOWRMHRSTQ-QYZOEREBSA-N. The full InChI is InChI=1S/C24H26F4N2O7/c1-23(2,3)37-22(35)29-17(11-13-6-4-8-15(25)10-13)19(31)20(32)30-18(21(33)34)14-7-5-9-16(12-14)36-24(26,27)28/h4-10,12,17-19,31H,11H2,1-3H3,(H,29,35)(H,30,32)(H,33,34)/t17-,18+,19+/m1/s1.

What are the key properties of (2S)-2-[[(2S,3R)-4-(3-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid?

(2S)-2-[[(2S,3R)-4-(3-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid has a molecular weight of 530.47 g/mol, XLogP of 3.46, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3R)-4-(3-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid is sourced from PubChem (CID 172569492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).