(2S)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoic acid

C27H33ClN2O8 — CID 10918648

About (2S)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoic acid

(2S)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoic acid (PubChem CID 10918648) has the molecular formula C27H33ClN2O8 and a molecular weight of 549.02 g/mol. Its IUPAC name is (2S)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoic acid
• PubChem CID: 10918648
• Molecular Formula: C27H33ClN2O8
• Molecular Weight: 549.02 g/mol
• Exact Mass: 548.19
• IUPAC Name: (2S)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoic acid
• SMILES: COc1cccc([C@H]2O[C@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
• InChI: InChI=1S/C27H33ClN2O8/c1-15(26(34)35)29-22(32)12-21-25(33)30(13-27(2,3)14-31)19-10-9-16(28)11-18(19)23(38-21)17-7-6-8-20(36-4)24(17)37-5/h6-11,15,21,23,31H,12-14H2,1-5H3,(H,29,32)(H,34,35)/t15-,21+,23+/m0/s1
• InChIKey: JCHYHJUTOPKYNB-PNDGYVOYSA-N
• XLogP: 3.18
• TPSA: 134.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.02
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoic acid (CID 10918648) is (2S)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoic acid is COc1cccc([C@H]2O[C@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC.

What is the InChIKey of (2S)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoic acid?

The InChIKey is JCHYHJUTOPKYNB-PNDGYVOYSA-N. The full InChI is InChI=1S/C27H33ClN2O8/c1-15(26(34)35)29-22(32)12-21-25(33)30(13-27(2,3)14-31)19-10-9-16(28)11-18(19)23(38-21)17-7-6-8-20(36-4)24(17)37-5/h6-11,15,21,23,31H,12-14H2,1-5H3,(H,29,32)(H,34,35)/t15-,21+,23+/m0/s1.

What are the key properties of (2S)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoic acid?

(2S)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoic acid has a molecular weight of 549.02 g/mol, XLogP of 3.18, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 10918648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).