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

C24H34F3N3O7 — CID 66963540

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

(2R)-2-[[(2S)-2-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid (PubChem CID 66963540) has the molecular formula C24H34F3N3O7 and a molecular weight of 533.54 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid
• PubChem CID: 66963540
• Molecular Formula: C24H34F3N3O7
• Molecular Weight: 533.54 g/mol
• Exact Mass: 533.23
• IUPAC Name: (2R)-2-[[(2S)-2-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid
• SMILES: CC(C)(C)OC(=O)NCCC[C@](N)(C(=O)N[C@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H34F3N3O7/c1-22(2,3)36-20(34)24(28,8-7-9-29-21(35)37-23(4,5)6)19(33)30-16(18(31)32)12-13-10-14(25)17(27)15(26)11-13/h10-11,16H,7-9,12,28H2,1-6H3,(H,29,35)(H,30,33)(H,31,32)/t16-,24+/m1/s1
• InChIKey: FICNCEGMGIEPGW-GYCJOSAFSA-N
• XLogP: 2.56
• TPSA: 157.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.54
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[(2S)-2-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid (CID 66963540) is (2R)-2-[[(2S)-2-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid.

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

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

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

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

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

(2R)-2-[[(2S)-2-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid has a molecular weight of 533.54 g/mol, XLogP of 2.56, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid is sourced from PubChem (CID 66963540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).