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

C27H27B2N3O10 — CID 170597643

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

(3S)-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-3-(furan-2-yl)propanoic acid (PubChem CID 170597643) has the molecular formula C27H27B2N3O10 and a molecular weight of 575.15 g/mol. Its IUPAC name is (3S)-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-3-(furan-2-yl)propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-3-(furan-2-yl)propanoic acid
• PubChem CID: 170597643
• Molecular Formula: C27H27B2N3O10
• Molecular Weight: 575.15 g/mol
• Exact Mass: 575.19
• IUPAC Name: (3S)-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-3-(furan-2-yl)propanoic 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)c1ccco1
• InChI: InChI=1S/C27H27B2N3O10/c1-14(30-25(35)15-4-6-17-12-41-28(38)19(17)9-15)24(27(37)31-21(11-23(33)34)22-3-2-8-40-22)32-26(36)16-5-7-18-13-42-29(39)20(18)10-16/h2-10,14,21,24,38-39H,11-13H2,1H3,(H,30,35)(H,31,37)(H,32,36)(H,33,34)/t14-,21-,24-/m0/s1
• InChIKey: ITQVZUSNADSIBX-WVRMYWEISA-N
• XLogP: -1.04
• TPSA: 196.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.15
LogP ≤ 5	-1.04
H-Bond Donors ≤ 5	6
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 (3S)-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-3-(furan-2-yl)propanoic acid?

The IUPAC name of (3S)-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-3-(furan-2-yl)propanoic acid (CID 170597643) is (3S)-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-3-(furan-2-yl)propanoic acid.

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

The canonical SMILES for (3S)-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-3-(furan-2-yl)propanoic 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)c1ccco1.

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

The InChIKey is ITQVZUSNADSIBX-WVRMYWEISA-N. The full InChI is InChI=1S/C27H27B2N3O10/c1-14(30-25(35)15-4-6-17-12-41-28(38)19(17)9-15)24(27(37)31-21(11-23(33)34)22-3-2-8-40-22)32-26(36)16-5-7-18-13-42-29(39)20(18)10-16/h2-10,14,21,24,38-39H,11-13H2,1H3,(H,30,35)(H,31,37)(H,32,36)(H,33,34)/t14-,21-,24-/m0/s1.

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

(3S)-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-3-(furan-2-yl)propanoic acid has a molecular weight of 575.15 g/mol, XLogP of -1.04, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-3-(furan-2-yl)propanoic acid is sourced from PubChem (CID 170597643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).