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

C23H25FN2O5 — CID 67603192

IUPAC2-amino-2-[(3S,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid
SMILESCC(=O)C(N)(C(=O)O)[C@@H]1O[C@@H](C(c2ccccc2F)C(C)C)c2ccccc2NC1=O
InChIInChI=1S/C23H25FN2O5/c1-12(2)18(14-8-4-6-10-16(14)24)19-15-9-5-7-11-17(15)26-21(28)20(31-19)23(25,13(3)27)22(29)30/h4-12,18-20H,25H2,1-3H3,(H,26,28)(H,29,30)/t18?,19-,20-,23?/m1/s1
InChIKeyNETARIDVCGHEAO-JVVKFSLBSA-N
MW428.46 g/mol
LogP3.02
Rot. Bonds6

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

2-amino-2-[(3S,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid (PubChem CID 67603192) has the molecular formula C23H25FN2O5 and a molecular weight of 428.46 g/mol. Its IUPAC name is 2-amino-2-[(3S,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-2-[(3S,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid
PubChem CID67603192
Molecular FormulaC23H25FN2O5
Molecular Weight428.46 g/mol
Exact Mass428.17
IUPAC Name2-amino-2-[(3S,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid
SMILESCC(=O)C(N)(C(=O)O)[C@@H]1O[C@@H](C(c2ccccc2F)C(C)C)c2ccccc2NC1=O
InChIInChI=1S/C23H25FN2O5/c1-12(2)18(14-8-4-6-10-16(14)24)19-15-9-5-7-11-17(15)26-21(28)20(31-19)23(25,13(3)27)22(29)30/h4-12,18-20H,25H2,1-3H3,(H,26,28)(H,29,30)/t18?,19-,20-,23?/m1/s1
InChIKeyNETARIDVCGHEAO-JVVKFSLBSA-N
XLogP3.02
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid?
The IUPAC name of 2-amino-2-[(3S,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid (CID 67603192) is 2-amino-2-[(3S,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid.
What is the SMILES notation for 2-amino-2-[(3S,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid?
The canonical SMILES for 2-amino-2-[(3S,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid is CC(=O)C(N)(C(=O)O)[C@@H]1O[C@@H](C(c2ccccc2F)C(C)C)c2ccccc2NC1=O.
What is the InChIKey of 2-amino-2-[(3S,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid?
The InChIKey is NETARIDVCGHEAO-JVVKFSLBSA-N. The full InChI is InChI=1S/C23H25FN2O5/c1-12(2)18(14-8-4-6-10-16(14)24)19-15-9-5-7-11-17(15)26-21(28)20(31-19)23(25,13(3)27)22(29)30/h4-12,18-20H,25H2,1-3H3,(H,26,28)(H,29,30)/t18?,19-,20-,23?/m1/s1.
What are the key properties of 2-amino-2-[(3S,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid?
2-amino-2-[(3S,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid has a molecular weight of 428.46 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[(3S,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid is sourced from PubChem (CID 67603192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).