(3R)-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid

C30H26B2F5N3O9 — CID 174151818

About (3R)-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid

(3R)-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid (PubChem CID 174151818) has the molecular formula C30H26B2F5N3O9 and a molecular weight of 689.16 g/mol. Its IUPAC name is (3R)-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid
• PubChem CID: 174151818
• Molecular Formula: C30H26B2F5N3O9
• Molecular Weight: 689.16 g/mol
• Exact Mass: 689.18
• IUPAC Name: (3R)-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid
• SMILES: C[C@H](NC(=O)c1ccc2c(c1)B(O)OC2)[C@H](NC(=O)c1ccc2c(c1)B(O)OC2)C(=O)N[C@@H](CC(=O)O)Cc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C30H26B2F5N3O9/c1-12(38-28(43)13-2-4-15-10-48-31(46)19(15)6-13)27(40-29(44)14-3-5-16-11-49-32(47)20(16)7-14)30(45)39-17(9-21(41)42)8-18-22(33)24(35)26(37)25(36)23(18)34/h2-7,12,17,27,46-47H,8-11H2,1H3,(H,38,43)(H,39,45)(H,40,44)(H,41,42)/t12-,17+,27-/m0/s1
• InChIKey: BJMKEFRUBKMHFZ-BTUIKYQVSA-N
• XLogP: -0.06
• TPSA: 183.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.16
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid?

The IUPAC name of (3R)-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid (CID 174151818) is (3R)-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid.

What is the SMILES notation for (3R)-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid?

The canonical SMILES for (3R)-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid is C[C@H](NC(=O)c1ccc2c(c1)B(O)OC2)[C@H](NC(=O)c1ccc2c(c1)B(O)OC2)C(=O)N[C@@H](CC(=O)O)Cc1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of (3R)-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid?

The InChIKey is BJMKEFRUBKMHFZ-BTUIKYQVSA-N. The full InChI is InChI=1S/C30H26B2F5N3O9/c1-12(38-28(43)13-2-4-15-10-48-31(46)19(15)6-13)27(40-29(44)14-3-5-16-11-49-32(47)20(16)7-14)30(45)39-17(9-21(41)42)8-18-22(33)24(35)26(37)25(36)23(18)34/h2-7,12,17,27,46-47H,8-11H2,1H3,(H,38,43)(H,39,45)(H,40,44)(H,41,42)/t12-,17+,27-/m0/s1.

What are the key properties of (3R)-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid?

(3R)-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid has a molecular weight of 689.16 g/mol, XLogP of -0.06, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid is sourced from PubChem (CID 174151818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).