2-[[(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)oxy-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid

C23H30N3O6P — CID 174884502

IUPAC2-[[(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)oxy-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid
SMILESCOCP(=O)(NC(C)(C(=O)O)C(C)C)OC1Cc2ccccc2N(C(N)=O)c2ccccc21
InChIInChI=1S/C23H30N3O6P/c1-15(2)23(3,21(27)28)25-33(30,14-31-4)32-20-13-16-9-5-7-11-18(16)26(22(24)29)19-12-8-6-10-17(19)20/h5-12,15,20H,13-14H2,1-4H3,(H2,24,29)(H,25,30)(H,27,28)
InChIKeyRHRKAJOKPGRUFL-UHFFFAOYSA-N
MW475.48 g/mol
LogP4.40
Rot. Bonds8

About 2-[[(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)oxy-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid

2-[[(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)oxy-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid (PubChem CID 174884502) has the molecular formula C23H30N3O6P and a molecular weight of 475.48 g/mol. Its IUPAC name is 2-[[(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)oxy-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)oxy-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid
PubChem CID174884502
Molecular FormulaC23H30N3O6P
Molecular Weight475.48 g/mol
Exact Mass475.19
IUPAC Name2-[[(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)oxy-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid
SMILESCOCP(=O)(NC(C)(C(=O)O)C(C)C)OC1Cc2ccccc2N(C(N)=O)c2ccccc21
InChIInChI=1S/C23H30N3O6P/c1-15(2)23(3,21(27)28)25-33(30,14-31-4)32-20-13-16-9-5-7-11-18(16)26(22(24)29)19-12-8-6-10-17(19)20/h5-12,15,20H,13-14H2,1-4H3,(H2,24,29)(H,25,30)(H,27,28)
InChIKeyRHRKAJOKPGRUFL-UHFFFAOYSA-N
XLogP4.40
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (2S)-2-[[(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)oxy-(methoxymethyl)phosphoryl]amino]propanoate
CID 130324433
5-ethoxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide
CID 2847675
2-[[[2,6-bis[(1R)-1-cyclopropylethyl]phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid
CID 174884503
(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl) 3-methoxybenzoate
CID 10221863
(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl) 2-chlorobenzoate
CID 10222152
(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl) cyclohexanecarboxylate
CID 10155679
5-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide
CID 14306227
[(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl]methyl formate
CID 121244798
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3-dimethylbutanoic acid
CID 83147914
[2-[5-acetyloxy-11-(methylcarbamoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-6-yl] 2-sulfanylacetate
CID 123615515
2-[[[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid
CID 174885107
tert-butyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoate
CID 66396773

Frequently Asked Questions

What is the IUPAC name of 2-[[(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)oxy-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid?
The IUPAC name of 2-[[(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)oxy-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid (CID 174884502) is 2-[[(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)oxy-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)oxy-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)oxy-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid is COCP(=O)(NC(C)(C(=O)O)C(C)C)OC1Cc2ccccc2N(C(N)=O)c2ccccc21.
What is the InChIKey of 2-[[(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)oxy-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid?
The InChIKey is RHRKAJOKPGRUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N3O6P/c1-15(2)23(3,21(27)28)25-33(30,14-31-4)32-20-13-16-9-5-7-11-18(16)26(22(24)29)19-12-8-6-10-17(19)20/h5-12,15,20H,13-14H2,1-4H3,(H2,24,29)(H,25,30)(H,27,28).
What are the key properties of 2-[[(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)oxy-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid?
2-[[(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)oxy-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid has a molecular weight of 475.48 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)oxy-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid is sourced from PubChem (CID 174884502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).