N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide

C17H17BN2O4 — CID 166627408

IUPACN-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide
SMILESNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C17H17BN2O4/c19-16(21)15(8-11-4-2-1-3-5-11)20-17(22)12-6-7-13-10-24-18(23)14(13)9-12/h1-7,9,15,23H,8,10H2,(H2,19,21)(H,20,22)/t15-/m1/s1
InChIKeyPOQQSYVMWXOCNE-OAHLLOKOSA-N
MW324.15 g/mol
LogP-0.27
Rot. Bonds5

About N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide

N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide (PubChem CID 166627408) has the molecular formula C17H17BN2O4 and a molecular weight of 324.15 g/mol. Its IUPAC name is N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide
PubChem CID166627408
Molecular FormulaC17H17BN2O4
Molecular Weight324.15 g/mol
Exact Mass324.13
IUPAC NameN-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide
SMILESNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C17H17BN2O4/c19-16(21)15(8-11-4-2-1-3-5-11)20-17(22)12-6-7-13-10-24-18(23)14(13)9-12/h1-7,9,15,23H,8,10H2,(H2,19,21)(H,20,22)/t15-/m1/s1
InChIKeyPOQQSYVMWXOCNE-OAHLLOKOSA-N
XLogP-0.27
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.15
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide?
The IUPAC name of N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide (CID 166627408) is N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide.
What is the SMILES notation for N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide?
The canonical SMILES for N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide is NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)B(O)OC2.
What is the InChIKey of N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide?
The InChIKey is POQQSYVMWXOCNE-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H17BN2O4/c19-16(21)15(8-11-4-2-1-3-5-11)20-17(22)12-6-7-13-10-24-18(23)14(13)9-12/h1-7,9,15,23H,8,10H2,(H2,19,21)(H,20,22)/t15-/m1/s1.
What are the key properties of N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide?
N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide has a molecular weight of 324.15 g/mol, XLogP of -0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide is sourced from PubChem (CID 166627408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).