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

C31H33B2N3O10 — CID 174146001

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

(3S)-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-4-(4-methoxyphenyl)butanoic acid (PubChem CID 174146001) has the molecular formula C31H33B2N3O10 and a molecular weight of 629.24 g/mol. Its IUPAC name is (3S)-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-4-(4-methoxyphenyl)butanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-4-(4-methoxyphenyl)butanoic acid
• PubChem CID: 174146001
• Molecular Formula: C31H33B2N3O10
• Molecular Weight: 629.24 g/mol
• Exact Mass: 629.24
• IUPAC Name: (3S)-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-4-(4-methoxyphenyl)butanoic acid
• SMILES: COc1ccc(C[C@@H](CC(=O)O)NC(=O)[C@@H](NC(=O)c2ccc3c(c2)B(O)OC3)[C@H](C)NC(=O)c2ccc3c(c2)B(O)OC3)cc1
• InChI: InChI=1S/C31H33B2N3O10/c1-17(34-29(39)19-5-7-21-15-45-32(42)25(21)12-19)28(36-30(40)20-6-8-22-16-46-33(43)26(22)13-20)31(41)35-23(14-27(37)38)11-18-3-9-24(44-2)10-4-18/h3-10,12-13,17,23,28,42-43H,11,14-16H2,1-2H3,(H,34,39)(H,35,41)(H,36,40)(H,37,38)/t17-,23-,28-/m0/s1
• InChIKey: PVKHAJADEOVSSV-IYRXFJASSA-N
• XLogP: -0.75
• TPSA: 192.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.24
LogP ≤ 5	-0.75
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]-4-(4-methoxyphenyl)butanoic acid?

The IUPAC name of (3S)-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-4-(4-methoxyphenyl)butanoic acid (CID 174146001) is (3S)-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-4-(4-methoxyphenyl)butanoic 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]-4-(4-methoxyphenyl)butanoic acid?

The canonical SMILES for (3S)-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-4-(4-methoxyphenyl)butanoic acid is COc1ccc(C[C@@H](CC(=O)O)NC(=O)[C@@H](NC(=O)c2ccc3c(c2)B(O)OC3)[C@H](C)NC(=O)c2ccc3c(c2)B(O)OC3)cc1.

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

The InChIKey is PVKHAJADEOVSSV-IYRXFJASSA-N. The full InChI is InChI=1S/C31H33B2N3O10/c1-17(34-29(39)19-5-7-21-15-45-32(42)25(21)12-19)28(36-30(40)20-6-8-22-16-46-33(43)26(22)13-20)31(41)35-23(14-27(37)38)11-18-3-9-24(44-2)10-4-18/h3-10,12-13,17,23,28,42-43H,11,14-16H2,1-2H3,(H,34,39)(H,35,41)(H,36,40)(H,37,38)/t17-,23-,28-/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]-4-(4-methoxyphenyl)butanoic acid?

(3S)-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-4-(4-methoxyphenyl)butanoic acid has a molecular weight of 629.24 g/mol, XLogP of -0.75, 12 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]-4-(4-methoxyphenyl)butanoic acid is sourced from PubChem (CID 174146001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).