2-amino-1-phenylethanone;(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoic acid;(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methyl-N-phenacylbutanamide;1-hydroxybenzotriazole

C50H53Cl2N7O8 — CID 161089312

About 2-amino-1-phenylethanone;(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoic acid;(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methyl-N-phenacylbutanamide;1-hydroxybenzotriazole

2-amino-1-phenylethanone;(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoic acid;(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methyl-N-phenacylbutanamide;1-hydroxybenzotriazole (PubChem CID 161089312) has the molecular formula C50H53Cl2N7O8 and a molecular weight of 950.92 g/mol. Its IUPAC name is 2-amino-1-phenylethanone;(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoic acid;(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methyl-N-phenacylbutanamide;1-hydroxybenzotriazole.

Molecular Properties

• Compound Name: 2-amino-1-phenylethanone;(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoic acid;(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methyl-N-phenacylbutanamide;1-hydroxybenzotriazole
• PubChem CID: 161089312
• Molecular Formula: C50H53Cl2N7O8
• Molecular Weight: 950.92 g/mol
• Exact Mass: 949.33
• IUPAC Name: 2-amino-1-phenylethanone;(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoic acid;(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methyl-N-phenacylbutanamide;1-hydroxybenzotriazole
• SMILES: NCC(=O)c1ccccc1.On1nnc2ccccc21.[C-]#[N+]c1ccc(C[C@@H](C(=O)NCC(=O)c2ccccc2)C(C)(C)O)c(C)c1Cl.[C-]#[N+]c1ccc(C[C@@H](C(=O)O)C(C)(C)O)c(C)c1Cl
• InChI: InChI=1S/C22H23ClN2O3.C14H16ClNO3.C8H9NO.C6H5N3O/c1-14-16(10-11-18(24-4)20(14)23)12-17(22(2,3)28)21(27)25-13-19(26)15-8-6-5-7-9-15;1-8-9(5-6-11(16-4)12(8)15)7-10(13(17)18)14(2,3)19;9-6-8(10)7-4-2-1-3-5-7;10-9-6-4-2-1-3-5(6)7-8-9/h5-11,17,28H,12-13H2,1-3H3,(H,25,27);5-6,10,19H,7H2,1-3H3,(H,17,18);1-5H,6,9H2;1-4,10H/t17-;10-;;/m00../s1
• InChIKey: UGYNJDPNQZNVRV-NIXHETDZSA-N
• XLogP: 8.84
• TPSA: 226.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	950.92
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-phenylethanone;(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoic acid;(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methyl-N-phenacylbutanamide;1-hydroxybenzotriazole?

The IUPAC name of 2-amino-1-phenylethanone;(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoic acid;(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methyl-N-phenacylbutanamide;1-hydroxybenzotriazole (CID 161089312) is 2-amino-1-phenylethanone;(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoic acid;(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methyl-N-phenacylbutanamide;1-hydroxybenzotriazole.

What is the SMILES notation for 2-amino-1-phenylethanone;(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoic acid;(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methyl-N-phenacylbutanamide;1-hydroxybenzotriazole?

The canonical SMILES for 2-amino-1-phenylethanone;(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoic acid;(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methyl-N-phenacylbutanamide;1-hydroxybenzotriazole is NCC(=O)c1ccccc1.On1nnc2ccccc21.[C-]#[N+]c1ccc(C[C@@H](C(=O)NCC(=O)c2ccccc2)C(C)(C)O)c(C)c1Cl.[C-]#[N+]c1ccc(C[C@@H](C(=O)O)C(C)(C)O)c(C)c1Cl.

What is the InChIKey of 2-amino-1-phenylethanone;(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoic acid;(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methyl-N-phenacylbutanamide;1-hydroxybenzotriazole?

The InChIKey is UGYNJDPNQZNVRV-NIXHETDZSA-N. The full InChI is InChI=1S/C22H23ClN2O3.C14H16ClNO3.C8H9NO.C6H5N3O/c1-14-16(10-11-18(24-4)20(14)23)12-17(22(2,3)28)21(27)25-13-19(26)15-8-6-5-7-9-15;1-8-9(5-6-11(16-4)12(8)15)7-10(13(17)18)14(2,3)19;9-6-8(10)7-4-2-1-3-5-7;10-9-6-4-2-1-3-5(6)7-8-9/h5-11,17,28H,12-13H2,1-3H3,(H,25,27);5-6,10,19H,7H2,1-3H3,(H,17,18);1-5H,6,9H2;1-4,10H/t17-;10-;;/m00../s1.

What are the key properties of 2-amino-1-phenylethanone;(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoic acid;(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methyl-N-phenacylbutanamide;1-hydroxybenzotriazole?

2-amino-1-phenylethanone;(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoic acid;(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methyl-N-phenacylbutanamide;1-hydroxybenzotriazole has a molecular weight of 950.92 g/mol, XLogP of 8.84, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-phenylethanone;(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoic acid;(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methyl-N-phenacylbutanamide;1-hydroxybenzotriazole is sourced from PubChem (CID 161089312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).