3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]hexanedioic acid

C26H29B2N3O11 — CID 174145990

About 3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]hexanedioic acid

3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]hexanedioic acid (PubChem CID 174145990) has the molecular formula C26H29B2N3O11 and a molecular weight of 581.15 g/mol. Its IUPAC name is 3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]hexanedioic acid.

Molecular Properties

• Compound Name: 3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]hexanedioic acid
• PubChem CID: 174145990
• Molecular Formula: C26H29B2N3O11
• Molecular Weight: 581.15 g/mol
• Exact Mass: 581.20
• IUPAC Name: 3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]hexanedioic acid
• SMILES: C[C@H](NC(=O)c1ccc2c(c1)B(O)OC2)[C@H](NC(=O)c1ccc2c(c1)B(O)OC2)C(=O)NC(CCC(=O)O)CC(=O)O
• InChI: InChI=1S/C26H29B2N3O11/c1-13(29-24(36)14-2-4-16-11-41-27(39)19(16)8-14)23(26(38)30-18(10-22(34)35)6-7-21(32)33)31-25(37)15-3-5-17-12-42-28(40)20(17)9-15/h2-5,8-9,13,18,23,39-40H,6-7,10-12H2,1H3,(H,29,36)(H,30,38)(H,31,37)(H,32,33)(H,34,35)/t13-,18?,23-/m0/s1
• InChIKey: SFWTVTXEAZPCKE-ZQGZUXPFSA-N
• XLogP: -2.14
• TPSA: 220.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.15
LogP ≤ 5	-2.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]hexanedioic acid (CID 174145990) is 3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]hexanedioic acid.

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

The canonical SMILES for 3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]hexanedioic acid is C[C@H](NC(=O)c1ccc2c(c1)B(O)OC2)[C@H](NC(=O)c1ccc2c(c1)B(O)OC2)C(=O)NC(CCC(=O)O)CC(=O)O.

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

The InChIKey is SFWTVTXEAZPCKE-ZQGZUXPFSA-N. The full InChI is InChI=1S/C26H29B2N3O11/c1-13(29-24(36)14-2-4-16-11-41-27(39)19(16)8-14)23(26(38)30-18(10-22(34)35)6-7-21(32)33)31-25(37)15-3-5-17-12-42-28(40)20(17)9-15/h2-5,8-9,13,18,23,39-40H,6-7,10-12H2,1H3,(H,29,36)(H,30,38)(H,31,37)(H,32,33)(H,34,35)/t13-,18?,23-/m0/s1.

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

3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]hexanedioic acid has a molecular weight of 581.15 g/mol, XLogP of -2.14, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]hexanedioic acid is sourced from PubChem (CID 174145990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).