(1aR,7bS)-5-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid

C19H21BN4O6 — CID 156730278

About (1aR,7bS)-5-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid

(1aR,7bS)-5-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid (PubChem CID 156730278) has the molecular formula C19H21BN4O6 and a molecular weight of 412.21 g/mol. Its IUPAC name is (1aR,7bS)-5-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid.

Molecular Properties

• Compound Name: (1aR,7bS)-5-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
• PubChem CID: 156730278
• Molecular Formula: C19H21BN4O6
• Molecular Weight: 412.21 g/mol
• Exact Mass: 412.16
• IUPAC Name: (1aR,7bS)-5-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
• SMILES: N[C@@H](Cc1cnc[nH]1)C(=O)N1CC(Oc2ccc3c(c2C(=O)O)OB(O)[C@@H]2C[C@H]32)C1
• InChI: InChI=1S/C19H21BN4O6/c21-14(3-9-5-22-8-23-9)18(25)24-6-10(7-24)29-15-2-1-11-12-4-13(12)20(28)30-17(11)16(15)19(26)27/h1-2,5,8,10,12-14,28H,3-4,6-7,21H2,(H,22,23)(H,26,27)/t12-,13-,14+/m1/s1
• InChIKey: XXHYQDNFCLHFIQ-MCIONIFRSA-N
• XLogP: -0.00
• TPSA: 151.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.21
LogP ≤ 5	-0.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1aR,7bS)-5-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?

The IUPAC name of (1aR,7bS)-5-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid (CID 156730278) is (1aR,7bS)-5-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid.

What is the SMILES notation for (1aR,7bS)-5-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?

The canonical SMILES for (1aR,7bS)-5-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid is N[C@@H](Cc1cnc[nH]1)C(=O)N1CC(Oc2ccc3c(c2C(=O)O)OB(O)[C@@H]2C[C@H]32)C1.

What is the InChIKey of (1aR,7bS)-5-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?

The InChIKey is XXHYQDNFCLHFIQ-MCIONIFRSA-N. The full InChI is InChI=1S/C19H21BN4O6/c21-14(3-9-5-22-8-23-9)18(25)24-6-10(7-24)29-15-2-1-11-12-4-13(12)20(28)30-17(11)16(15)19(26)27/h1-2,5,8,10,12-14,28H,3-4,6-7,21H2,(H,22,23)(H,26,27)/t12-,13-,14+/m1/s1.

What are the key properties of (1aR,7bS)-5-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?

(1aR,7bS)-5-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid has a molecular weight of 412.21 g/mol, XLogP of -0.00, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1aR,7bS)-5-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid is sourced from PubChem (CID 156730278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).