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

C24H28B2N4O9 — CID 170523758

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

(3R)-4-amino-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]butanoic acid (PubChem CID 170523758) has the molecular formula C24H28B2N4O9 and a molecular weight of 538.13 g/mol. Its IUPAC name is (3R)-4-amino-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (3R)-4-amino-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]butanoic acid
• PubChem CID: 170523758
• Molecular Formula: C24H28B2N4O9
• Molecular Weight: 538.13 g/mol
• Exact Mass: 538.20
• IUPAC Name: (3R)-4-amino-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]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](CN)CC(=O)O
• InChI: InChI=1S/C24H28B2N4O9/c1-12(28-22(33)13-2-4-15-10-38-25(36)18(15)6-13)21(24(35)29-17(9-27)8-20(31)32)30-23(34)14-3-5-16-11-39-26(37)19(16)7-14/h2-7,12,17,21,36-37H,8-11,27H2,1H3,(H,28,33)(H,29,35)(H,30,34)(H,31,32)/t12-,17+,21-/m0/s1
• InChIKey: KWWDTVZMMMZQHG-VVUGWJFESA-N
• XLogP: -3.04
• TPSA: 209.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.13
LogP ≤ 5	-3.04
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 (3R)-4-amino-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]butanoic acid?

The IUPAC name of (3R)-4-amino-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]butanoic acid (CID 170523758) is (3R)-4-amino-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]butanoic acid.

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

The canonical SMILES for (3R)-4-amino-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]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](CN)CC(=O)O.

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

The InChIKey is KWWDTVZMMMZQHG-VVUGWJFESA-N. The full InChI is InChI=1S/C24H28B2N4O9/c1-12(28-22(33)13-2-4-15-10-38-25(36)18(15)6-13)21(24(35)29-17(9-27)8-20(31)32)30-23(34)14-3-5-16-11-39-26(37)19(16)7-14/h2-7,12,17,21,36-37H,8-11,27H2,1H3,(H,28,33)(H,29,35)(H,30,34)(H,31,32)/t12-,17+,21-/m0/s1.

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

(3R)-4-amino-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]butanoic acid has a molecular weight of 538.13 g/mol, XLogP of -3.04, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-amino-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]butanoic acid is sourced from PubChem (CID 170523758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).