2-amino-2-[(3S,5R)-5-(2-methoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid

C24H28N2O6 — CID 67604495

IUPAC2-amino-2-[(3S,5R)-5-(2-methoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid
SMILESCOc1ccccc1[C@@H]1O[C@@H](C(N)(C(C)=O)C(=O)O)C(=O)N(CC(C)C)c2ccccc21
InChIInChI=1S/C24H28N2O6/c1-14(2)13-26-18-11-7-5-9-16(18)20(17-10-6-8-12-19(17)31-4)32-21(22(26)28)24(25,15(3)27)23(29)30/h5-12,14,20-21H,13,25H2,1-4H3,(H,29,30)/t20-,21-,24?/m1/s1
InChIKeyDRYKAEOPBYPHHI-YHNKWQPZSA-N
MW440.50 g/mol
LogP2.54
Rot. Bonds7

About 2-amino-2-[(3S,5R)-5-(2-methoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid

2-amino-2-[(3S,5R)-5-(2-methoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid (PubChem CID 67604495) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-amino-2-[(3S,5R)-5-(2-methoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-2-[(3S,5R)-5-(2-methoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid
PubChem CID67604495
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name2-amino-2-[(3S,5R)-5-(2-methoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid
SMILESCOc1ccccc1[C@@H]1O[C@@H](C(N)(C(C)=O)C(=O)O)C(=O)N(CC(C)C)c2ccccc21
InChIInChI=1S/C24H28N2O6/c1-14(2)13-26-18-11-7-5-9-16(18)20(17-10-6-8-12-19(17)31-4)32-21(22(26)28)24(25,15(3)27)23(29)30/h5-12,14,20-21H,13,25H2,1-4H3,(H,29,30)/t20-,21-,24?/m1/s1
InChIKeyDRYKAEOPBYPHHI-YHNKWQPZSA-N
XLogP2.54
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[(3S,5R)-5-(2-methoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid?
The IUPAC name of 2-amino-2-[(3S,5R)-5-(2-methoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid (CID 67604495) is 2-amino-2-[(3S,5R)-5-(2-methoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid.
What is the SMILES notation for 2-amino-2-[(3S,5R)-5-(2-methoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid?
The canonical SMILES for 2-amino-2-[(3S,5R)-5-(2-methoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid is COc1ccccc1[C@@H]1O[C@@H](C(N)(C(C)=O)C(=O)O)C(=O)N(CC(C)C)c2ccccc21.
What is the InChIKey of 2-amino-2-[(3S,5R)-5-(2-methoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid?
The InChIKey is DRYKAEOPBYPHHI-YHNKWQPZSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-14(2)13-26-18-11-7-5-9-16(18)20(17-10-6-8-12-19(17)31-4)32-21(22(26)28)24(25,15(3)27)23(29)30/h5-12,14,20-21H,13,25H2,1-4H3,(H,29,30)/t20-,21-,24?/m1/s1.
What are the key properties of 2-amino-2-[(3S,5R)-5-(2-methoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid?
2-amino-2-[(3S,5R)-5-(2-methoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid has a molecular weight of 440.50 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[(3S,5R)-5-(2-methoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid is sourced from PubChem (CID 67604495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).