(3S,6R)-6-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-azaborolo[1,2-a]azaborinine-3-carboxylic acid

C20H27BN2O5 — CID 59958685

IUPAC(3S,6R)-6-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-azaborolo[1,2-a]azaborinine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@]1(Cc2ccccc2)CCB2CC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C20H27BN2O5/c1-19(2,3)28-18(27)22-20(13-14-7-5-4-6-8-14)10-12-21-11-9-15(16(24)25)23(21)17(20)26/h4-8,15H,9-13H2,1-3H3,(H,22,27)(H,24,25)/t15-,20+/m0/s1
InChIKeyTXBJYRJUDZFQFP-MGPUTAFESA-N
MW386.26 g/mol
LogP2.57
Rot. Bonds4

About (3S,6R)-6-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-azaborolo[1,2-a]azaborinine-3-carboxylic acid

(3S,6R)-6-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-azaborolo[1,2-a]azaborinine-3-carboxylic acid (PubChem CID 59958685) has the molecular formula C20H27BN2O5 and a molecular weight of 386.26 g/mol. Its IUPAC name is (3S,6R)-6-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-azaborolo[1,2-a]azaborinine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,6R)-6-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-azaborolo[1,2-a]azaborinine-3-carboxylic acid
PubChem CID59958685
Molecular FormulaC20H27BN2O5
Molecular Weight386.26 g/mol
Exact Mass386.20
IUPAC Name(3S,6R)-6-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-azaborolo[1,2-a]azaborinine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@]1(Cc2ccccc2)CCB2CC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C20H27BN2O5/c1-19(2,3)28-18(27)22-20(13-14-7-5-4-6-8-14)10-12-21-11-9-15(16(24)25)23(21)17(20)26/h4-8,15H,9-13H2,1-3H3,(H,22,27)(H,24,25)/t15-,20+/m0/s1
InChIKeyTXBJYRJUDZFQFP-MGPUTAFESA-N
XLogP2.57
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.26
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,6R)-6-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-azaborolo[1,2-a]azaborinine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-azaborolo[1,2-a]azaborinine-3-carboxylic acid?
The IUPAC name of (3S,6R)-6-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-azaborolo[1,2-a]azaborinine-3-carboxylic acid (CID 59958685) is (3S,6R)-6-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-azaborolo[1,2-a]azaborinine-3-carboxylic acid.
What is the SMILES notation for (3S,6R)-6-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-azaborolo[1,2-a]azaborinine-3-carboxylic acid?
The canonical SMILES for (3S,6R)-6-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-azaborolo[1,2-a]azaborinine-3-carboxylic acid is CC(C)(C)OC(=O)N[C@@]1(Cc2ccccc2)CCB2CC[C@@H](C(=O)O)N2C1=O.
What is the InChIKey of (3S,6R)-6-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-azaborolo[1,2-a]azaborinine-3-carboxylic acid?
The InChIKey is TXBJYRJUDZFQFP-MGPUTAFESA-N. The full InChI is InChI=1S/C20H27BN2O5/c1-19(2,3)28-18(27)22-20(13-14-7-5-4-6-8-14)10-12-21-11-9-15(16(24)25)23(21)17(20)26/h4-8,15H,9-13H2,1-3H3,(H,22,27)(H,24,25)/t15-,20+/m0/s1.
What are the key properties of (3S,6R)-6-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-azaborolo[1,2-a]azaborinine-3-carboxylic acid?
(3S,6R)-6-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-azaborolo[1,2-a]azaborinine-3-carboxylic acid has a molecular weight of 386.26 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-azaborolo[1,2-a]azaborinine-3-carboxylic acid is sourced from PubChem (CID 59958685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).