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

C23H25FN2O5 — CID 67603973

IUPAC2-amino-2-[(3S,5R)-5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid
SMILESCC(=O)C(N)(C(=O)O)[C@@H]1O[C@@H](c2ccccc2F)c2ccccc2N(CC(C)C)C1=O
InChIInChI=1S/C23H25FN2O5/c1-13(2)12-26-18-11-7-5-9-16(18)19(15-8-4-6-10-17(15)24)31-20(21(26)28)23(25,14(3)27)22(29)30/h4-11,13,19-20H,12,25H2,1-3H3,(H,29,30)/t19-,20+,23?/m0/s1
InChIKeyBEFKQJJOHKRLBA-RCCQNZRSSA-N
MW428.46 g/mol
LogP2.67
Rot. Bonds6

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

2-amino-2-[(3S,5R)-5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid (PubChem CID 67603973) has the molecular formula C23H25FN2O5 and a molecular weight of 428.46 g/mol. Its IUPAC name is 2-amino-2-[(3S,5R)-5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-2-[(3S,5R)-5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid
PubChem CID67603973
Molecular FormulaC23H25FN2O5
Molecular Weight428.46 g/mol
Exact Mass428.17
IUPAC Name2-amino-2-[(3S,5R)-5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid
SMILESCC(=O)C(N)(C(=O)O)[C@@H]1O[C@@H](c2ccccc2F)c2ccccc2N(CC(C)C)C1=O
InChIInChI=1S/C23H25FN2O5/c1-13(2)12-26-18-11-7-5-9-16(18)19(15-8-4-6-10-17(15)24)31-20(21(26)28)23(25,14(3)27)22(29)30/h4-11,13,19-20H,12,25H2,1-3H3,(H,29,30)/t19-,20+,23?/m0/s1
InChIKeyBEFKQJJOHKRLBA-RCCQNZRSSA-N
XLogP2.67
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 57206007
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CID 67603192
CID 67603192
CID 67603197
CID 67603197
CID 67879418
CID 67879418
CID 67879419
CID 67879419
CID 69946444
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CID 69946474
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CID 69946935
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CID 69947608

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[(3S,5R)-5-(2-fluorophenyl)-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-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid (CID 67603973) is 2-amino-2-[(3S,5R)-5-(2-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid is CC(=O)C(N)(C(=O)O)[C@@H]1O[C@@H](c2ccccc2F)c2ccccc2N(CC(C)C)C1=O.
What is the InChIKey of 2-amino-2-[(3S,5R)-5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid?
The InChIKey is BEFKQJJOHKRLBA-RCCQNZRSSA-N. The full InChI is InChI=1S/C23H25FN2O5/c1-13(2)12-26-18-11-7-5-9-16(18)19(15-8-4-6-10-17(15)24)31-20(21(26)28)23(25,14(3)27)22(29)30/h4-11,13,19-20H,12,25H2,1-3H3,(H,29,30)/t19-,20+,23?/m0/s1.
What are the key properties of 2-amino-2-[(3S,5R)-5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid?
2-amino-2-[(3S,5R)-5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid has a molecular weight of 428.46 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[(3S,5R)-5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid is sourced from PubChem (CID 67603973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).