2-[2-methyl-3-(naphthalene-2-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]propanoic acid

C24H22N2O5 — CID 139750543

IUPAC2-[2-methyl-3-(naphthalene-2-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]propanoic acid
SMILESCC1Oc2ccccc2N(C(C)C(=O)O)C(=O)C1NC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C24H22N2O5/c1-14(24(29)30)26-19-9-5-6-10-20(19)31-15(2)21(23(26)28)25-22(27)18-12-11-16-7-3-4-8-17(16)13-18/h3-15,21H,1-2H3,(H,25,27)(H,29,30)
InChIKeySYBAOPTXUHWOMN-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.23
Rot. Bonds4

About 2-[2-methyl-3-(naphthalene-2-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]propanoic acid

2-[2-methyl-3-(naphthalene-2-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]propanoic acid (PubChem CID 139750543) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-[2-methyl-3-(naphthalene-2-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-methyl-3-(naphthalene-2-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]propanoic acid
PubChem CID139750543
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name2-[2-methyl-3-(naphthalene-2-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]propanoic acid
SMILESCC1Oc2ccccc2N(C(C)C(=O)O)C(=O)C1NC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C24H22N2O5/c1-14(24(29)30)26-19-9-5-6-10-20(19)31-15(2)21(23(26)28)25-22(27)18-12-11-16-7-3-4-8-17(16)13-18/h3-15,21H,1-2H3,(H,25,27)(H,29,30)
InChIKeySYBAOPTXUHWOMN-UHFFFAOYSA-N
XLogP3.23
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 3381852
4-(naphthalene-2-carbonylamino)oxolane-3-carboxylic acid
CID 66223547
(3R,4S)-4-(naphthalene-2-carbonylamino)-5-oxo-1-pentylpyrrolidine-3-carboxylic acid
CID 67821903
(3R,4R)-1-benzyl-4-(naphthalene-2-carbonylamino)-5-oxopyrrolidine-3-carboxylic acid
CID 67794028
2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82063434
2-(6-chloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid
CID 82142631
3-hydroxy-2-(naphthalene-2-carbonylamino)butanoic acid
CID 16777702
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methylphenyl)propanamide
CID 23409620
tert-butyl (3S,4S)-1-(2-fluorophenyl)-4-(naphthalene-2-carbonylamino)-5-oxopyrrolidine-3-carboxylate
CID 54075738
N-[(1R)-1-phenylethyl]naphthalene-2-carboxamide
CID 814202
N-(2-propan-2-ylpyrazol-3-yl)naphthalene-2-carboxamide
CID 30183164
N-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]naphthalene-2-carboxamide
CID 7547797

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-(naphthalene-2-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]propanoic acid?
The IUPAC name of 2-[2-methyl-3-(naphthalene-2-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]propanoic acid (CID 139750543) is 2-[2-methyl-3-(naphthalene-2-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]propanoic acid.
What is the SMILES notation for 2-[2-methyl-3-(naphthalene-2-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]propanoic acid?
The canonical SMILES for 2-[2-methyl-3-(naphthalene-2-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]propanoic acid is CC1Oc2ccccc2N(C(C)C(=O)O)C(=O)C1NC(=O)c1ccc2ccccc2c1.
What is the InChIKey of 2-[2-methyl-3-(naphthalene-2-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]propanoic acid?
The InChIKey is SYBAOPTXUHWOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-14(24(29)30)26-19-9-5-6-10-20(19)31-15(2)21(23(26)28)25-22(27)18-12-11-16-7-3-4-8-17(16)13-18/h3-15,21H,1-2H3,(H,25,27)(H,29,30).
What are the key properties of 2-[2-methyl-3-(naphthalene-2-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]propanoic acid?
2-[2-methyl-3-(naphthalene-2-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]propanoic acid has a molecular weight of 418.45 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-(naphthalene-2-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]propanoic acid is sourced from PubChem (CID 139750543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).