(2R)-2-[[(2S)-5-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid

C24H34F3N3O7 — CID 86602425

About (2R)-2-[[(2S)-5-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid

(2R)-2-[[(2S)-5-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid (PubChem CID 86602425) has the molecular formula C24H34F3N3O7 and a molecular weight of 533.54 g/mol. Its IUPAC name is (2R)-2-[[(2S)-5-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-5-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid
• PubChem CID: 86602425
• Molecular Formula: C24H34F3N3O7
• Molecular Weight: 533.54 g/mol
• Exact Mass: 533.23
• IUPAC Name: (2R)-2-[[(2S)-5-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H](CCCN)C(=O)N[C@H](Cc1cc(F)c(F)c(F)c1)C(=O)O
• InChI: InChI=1S/C24H34F3N3O7/c1-23(2,3)36-21(34)30(22(35)37-24(4,5)6)17(8-7-9-28)19(31)29-16(20(32)33)12-13-10-14(25)18(27)15(26)11-13/h10-11,16-17H,7-9,12,28H2,1-6H3,(H,29,31)(H,32,33)/t16-,17+/m1/s1
• InChIKey: VIXRTOWFTRBHDV-SJORKVTESA-N
• XLogP: 3.50
• TPSA: 148.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.54
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-5-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid?

The IUPAC name of (2R)-2-[[(2S)-5-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid (CID 86602425) is (2R)-2-[[(2S)-5-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-5-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-5-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H](CCCN)C(=O)N[C@H](Cc1cc(F)c(F)c(F)c1)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-5-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid?

The InChIKey is VIXRTOWFTRBHDV-SJORKVTESA-N. The full InChI is InChI=1S/C24H34F3N3O7/c1-23(2,3)36-21(34)30(22(35)37-24(4,5)6)17(8-7-9-28)19(31)29-16(20(32)33)12-13-10-14(25)18(27)15(26)11-13/h10-11,16-17H,7-9,12,28H2,1-6H3,(H,29,31)(H,32,33)/t16-,17+/m1/s1.

What are the key properties of (2R)-2-[[(2S)-5-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid?

(2R)-2-[[(2S)-5-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid has a molecular weight of 533.54 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-5-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid is sourced from PubChem (CID 86602425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).