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

C19H24BN3O7 — CID 174039369

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

(1aR,7bS)-5-[1-[(2S)-3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid (PubChem CID 174039369) has the molecular formula C19H24BN3O7 and a molecular weight of 417.23 g/mol. Its IUPAC name is (1aR,7bS)-5-[1-[(2S)-3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]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)-3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
• PubChem CID: 174039369
• Molecular Formula: C19H24BN3O7
• Molecular Weight: 417.23 g/mol
• Exact Mass: 417.17
• IUPAC Name: (1aR,7bS)-5-[1-[(2S)-3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
• SMILES: C[C@@H](CN1CC(Oc2ccc3c(c2C(=O)O)OB(O)[C@@H]2C[C@H]32)C1)C(=O)NCC(N)=O
• InChI: InChI=1S/C19H24BN3O7/c1-9(18(25)22-5-15(21)24)6-23-7-10(8-23)29-14-3-2-11-12-4-13(12)20(28)30-17(11)16(14)19(26)27/h2-3,9-10,12-13,28H,4-8H2,1H3,(H2,21,24)(H,22,25)(H,26,27)/t9-,12+,13+/m0/s1
• InChIKey: CUHIWCAWLRUBSH-ZWKOPEQDSA-N
• XLogP: -0.58
• TPSA: 151.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.23
LogP ≤ 5	-0.58
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)-3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]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)-3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid (CID 174039369) is (1aR,7bS)-5-[1-[(2S)-3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]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)-3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]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)-3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid is C[C@@H](CN1CC(Oc2ccc3c(c2C(=O)O)OB(O)[C@@H]2C[C@H]32)C1)C(=O)NCC(N)=O.

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

The InChIKey is CUHIWCAWLRUBSH-ZWKOPEQDSA-N. The full InChI is InChI=1S/C19H24BN3O7/c1-9(18(25)22-5-15(21)24)6-23-7-10(8-23)29-14-3-2-11-12-4-13(12)20(28)30-17(11)16(14)19(26)27/h2-3,9-10,12-13,28H,4-8H2,1H3,(H2,21,24)(H,22,25)(H,26,27)/t9-,12+,13+/m0/s1.

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

(1aR,7bS)-5-[1-[(2S)-3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid has a molecular weight of 417.23 g/mol, XLogP of -0.58, 8 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)-3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid is sourced from PubChem (CID 174039369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).