(2S)-2-[[5-[(4-methoxyphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanoic acid

C26H26N2O5 — CID 67714195

IUPAC(2S)-2-[[5-[(4-methoxyphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanoic acid
SMILESCOc1ccc(CN2C(=O)C(N[C@@H](Cc3ccccc3)C(=O)O)COc3ccccc32)cc1
InChIInChI=1S/C26H26N2O5/c1-32-20-13-11-19(12-14-20)16-28-23-9-5-6-10-24(23)33-17-22(25(28)29)27-21(26(30)31)15-18-7-3-2-4-8-18/h2-14,21-22,27H,15-17H2,1H3,(H,30,31)/t21-,22?/m0/s1
InChIKeyQMKRRDKZTKUQSB-HMTLIYDFSA-N
MW446.50 g/mol
LogP3.27
Rot. Bonds8

About (2S)-2-[[5-[(4-methoxyphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanoic acid

(2S)-2-[[5-[(4-methoxyphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanoic acid (PubChem CID 67714195) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is (2S)-2-[[5-[(4-methoxyphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[(4-methoxyphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanoic acid
PubChem CID67714195
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name(2S)-2-[[5-[(4-methoxyphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanoic acid
SMILESCOc1ccc(CN2C(=O)C(N[C@@H](Cc3ccccc3)C(=O)O)COc3ccccc32)cc1
InChIInChI=1S/C26H26N2O5/c1-32-20-13-11-19(12-14-20)16-28-23-9-5-6-10-24(23)33-17-22(25(28)29)27-21(26(30)31)15-18-7-3-2-4-8-18/h2-14,21-22,27H,15-17H2,1H3,(H,30,31)/t21-,22?/m0/s1
InChIKeyQMKRRDKZTKUQSB-HMTLIYDFSA-N
XLogP3.27
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanoic acid
CID 67713877
(2S)-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanamide
CID 22870510
(2S)-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoic acid
CID 22870499
(2S)-2-[[(3S)-5-[[4-(dimethylamino)phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoic acid
CID 22870553
(2S)-2-[[(3S)-5-[(4-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoic acid
CID 22870560
(2S)-2-[[5-[(4-aminophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoic acid
CID 67713999
ethyl (2S)-2-[[5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate
CID 67713885
(2S)-2-[[(3S)-5-[(4-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-cyclohexylbutanoic acid
CID 22870546
(2R)-3-cyclohexyl-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanoic acid
CID 22870483
(2R)-3-cyclohexyl-2-[[4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanoic acid
CID 67791120
(2S)-3-cyclohexyl-2-[[(3S)-5-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanoic acid
CID 22870520
(2R)-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanoic acid
CID 67716839

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[(4-methoxyphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[5-[(4-methoxyphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanoic acid (CID 67714195) is (2S)-2-[[5-[(4-methoxyphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[5-[(4-methoxyphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[5-[(4-methoxyphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanoic acid is COc1ccc(CN2C(=O)C(N[C@@H](Cc3ccccc3)C(=O)O)COc3ccccc32)cc1.
What is the InChIKey of (2S)-2-[[5-[(4-methoxyphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanoic acid?
The InChIKey is QMKRRDKZTKUQSB-HMTLIYDFSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-32-20-13-11-19(12-14-20)16-28-23-9-5-6-10-24(23)33-17-22(25(28)29)27-21(26(30)31)15-18-7-3-2-4-8-18/h2-14,21-22,27H,15-17H2,1H3,(H,30,31)/t21-,22?/m0/s1.
What are the key properties of (2S)-2-[[5-[(4-methoxyphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanoic acid?
(2S)-2-[[5-[(4-methoxyphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanoic acid has a molecular weight of 446.50 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[(4-methoxyphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 67714195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).