(2R)-2-fluoro-2-methyl-3-oxo-3-[[(Z)-[6-oxo-5-(2-phenylmethoxyethyl)benzo[d][1]benzazepin-7-ylidene]methyl]amino]propanoic acid

C28H25FN2O5 — CID 143546223

IUPAC(2R)-2-fluoro-2-methyl-3-oxo-3-[[(Z)-[6-oxo-5-(2-phenylmethoxyethyl)benzo[d][1]benzazepin-7-ylidene]methyl]amino]propanoic acid
SMILESC[C@](F)(C(=O)O)C(=O)N/C=C1\C(=O)N(CCOCc2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C28H25FN2O5/c1-28(29,27(34)35)26(33)30-17-23-21-12-6-5-11-20(21)22-13-7-8-14-24(22)31(25(23)32)15-16-36-18-19-9-3-2-4-10-19/h2-14,17H,15-16,18H2,1H3,(H,30,33)(H,34,35)/b23-17-/t28-/m1/s1
InChIKeySRGSKDCXLUIINB-ZLXXADCTSA-N
MW488.52 g/mol
LogP4.19
Rot. Bonds8

About (2R)-2-fluoro-2-methyl-3-oxo-3-[[(Z)-[6-oxo-5-(2-phenylmethoxyethyl)benzo[d][1]benzazepin-7-ylidene]methyl]amino]propanoic acid

(2R)-2-fluoro-2-methyl-3-oxo-3-[[(Z)-[6-oxo-5-(2-phenylmethoxyethyl)benzo[d][1]benzazepin-7-ylidene]methyl]amino]propanoic acid (PubChem CID 143546223) has the molecular formula C28H25FN2O5 and a molecular weight of 488.52 g/mol. Its IUPAC name is (2R)-2-fluoro-2-methyl-3-oxo-3-[[(Z)-[6-oxo-5-(2-phenylmethoxyethyl)benzo[d][1]benzazepin-7-ylidene]methyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-fluoro-2-methyl-3-oxo-3-[[(Z)-[6-oxo-5-(2-phenylmethoxyethyl)benzo[d][1]benzazepin-7-ylidene]methyl]amino]propanoic acid
PubChem CID143546223
Molecular FormulaC28H25FN2O5
Molecular Weight488.52 g/mol
Exact Mass488.17
IUPAC Name(2R)-2-fluoro-2-methyl-3-oxo-3-[[(Z)-[6-oxo-5-(2-phenylmethoxyethyl)benzo[d][1]benzazepin-7-ylidene]methyl]amino]propanoic acid
SMILESC[C@](F)(C(=O)O)C(=O)N/C=C1\C(=O)N(CCOCc2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C28H25FN2O5/c1-28(29,27(34)35)26(33)30-17-23-21-12-6-5-11-20(21)22-13-7-8-14-24(22)31(25(23)32)15-16-36-18-19-9-3-2-4-10-19/h2-14,17H,15-16,18H2,1H3,(H,30,33)(H,34,35)/b23-17-/t28-/m1/s1
InChIKeySRGSKDCXLUIINB-ZLXXADCTSA-N
XLogP4.19
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R)-2-fluoro-2-methyl-3-oxo-3-[[(Z)-[6-oxo-5-(2-phenylmethoxyethyl)benzo[d][1]benzazepin-7-ylidene]methyl]amino]propanoic acid with MolForge

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Related Compounds

(2R)-2-fluoro-2-methyl-N-[(7S)-6-oxo-5-(2-phenylmethoxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(3,3,4,4,4-pentafluorobutyl)propanediamide
CID 58972516
2-[2-(2-phenylmethoxyethoxy)ethyl]isoindole-1,3-dione
CID 51354396
(2S)-2-hydroxy-N-[(7S)-6-oxo-5-(2-phenylmethoxyethyl)-7H-benzo[d][1]benzazepin-7-yl]propanamide
CID 58972488
2-ethoxy-N-[(7S)-6-oxo-5-(2-phenylmethoxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
CID 58972527
2,2-dimethyl-3-phenylmethoxypropanoic acid
CID 13478288
2-fluoro-2-(phenylmethoxymethyl)propanedioic acid
CID 67878922
tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[(E)-4-phenylmethoxybut-2-enyl]carbamate
CID 101241885
1-(2-propoxyethyl)indole-2,3-dione
CID 106453634
2-fluoro-2-methyl-3-phenylmethoxypropan-1-ol
CID 10821802
methyl (E)-3-[3-oxo-4-(2-phenylmethoxyethyl)-1,4-benzoxazin-8-yl]prop-2-enoate
CID 21349913
2-[2-[2,2-difluoro-3-methyl-3-(1,1,2,2-tetrafluoropropoxy)butoxy]ethyl]isoindole-1,3-dione
CID 134195963
tert-butyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]propanoate
CID 134839808

Frequently Asked Questions

What is the IUPAC name of (2R)-2-fluoro-2-methyl-3-oxo-3-[[(Z)-[6-oxo-5-(2-phenylmethoxyethyl)benzo[d][1]benzazepin-7-ylidene]methyl]amino]propanoic acid?
The IUPAC name of (2R)-2-fluoro-2-methyl-3-oxo-3-[[(Z)-[6-oxo-5-(2-phenylmethoxyethyl)benzo[d][1]benzazepin-7-ylidene]methyl]amino]propanoic acid (CID 143546223) is (2R)-2-fluoro-2-methyl-3-oxo-3-[[(Z)-[6-oxo-5-(2-phenylmethoxyethyl)benzo[d][1]benzazepin-7-ylidene]methyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-fluoro-2-methyl-3-oxo-3-[[(Z)-[6-oxo-5-(2-phenylmethoxyethyl)benzo[d][1]benzazepin-7-ylidene]methyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-fluoro-2-methyl-3-oxo-3-[[(Z)-[6-oxo-5-(2-phenylmethoxyethyl)benzo[d][1]benzazepin-7-ylidene]methyl]amino]propanoic acid is C[C@](F)(C(=O)O)C(=O)N/C=C1\C(=O)N(CCOCc2ccccc2)c2ccccc2-c2ccccc21.
What is the InChIKey of (2R)-2-fluoro-2-methyl-3-oxo-3-[[(Z)-[6-oxo-5-(2-phenylmethoxyethyl)benzo[d][1]benzazepin-7-ylidene]methyl]amino]propanoic acid?
The InChIKey is SRGSKDCXLUIINB-ZLXXADCTSA-N. The full InChI is InChI=1S/C28H25FN2O5/c1-28(29,27(34)35)26(33)30-17-23-21-12-6-5-11-20(21)22-13-7-8-14-24(22)31(25(23)32)15-16-36-18-19-9-3-2-4-10-19/h2-14,17H,15-16,18H2,1H3,(H,30,33)(H,34,35)/b23-17-/t28-/m1/s1.
What are the key properties of (2R)-2-fluoro-2-methyl-3-oxo-3-[[(Z)-[6-oxo-5-(2-phenylmethoxyethyl)benzo[d][1]benzazepin-7-ylidene]methyl]amino]propanoic acid?
(2R)-2-fluoro-2-methyl-3-oxo-3-[[(Z)-[6-oxo-5-(2-phenylmethoxyethyl)benzo[d][1]benzazepin-7-ylidene]methyl]amino]propanoic acid has a molecular weight of 488.52 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-fluoro-2-methyl-3-oxo-3-[[(Z)-[6-oxo-5-(2-phenylmethoxyethyl)benzo[d][1]benzazepin-7-ylidene]methyl]amino]propanoic acid is sourced from PubChem (CID 143546223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).