propan-2-yl (2S)-2-[[(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)oxy-(methoxymethyl)phosphoryl]amino]propanoate

C23H30N3O6P — CID 130324433

IUPACpropan-2-yl (2S)-2-[[(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)oxy-(methoxymethyl)phosphoryl]amino]propanoate
SMILESCOCP(=O)(N[C@@H](C)C(=O)OC(C)C)OC1Cc2ccccc2N(C(N)=O)c2ccccc21
InChIInChI=1S/C23H30N3O6P/c1-15(2)31-22(27)16(3)25-33(29,14-30-4)32-21-13-17-9-5-7-11-19(17)26(23(24)28)20-12-8-6-10-18(20)21/h5-12,15-16,21H,13-14H2,1-4H3,(H2,24,28)(H,25,29)/t16-,21?,33?/m0/s1
InChIKeyOJHAAYALQRWMRD-XMPOTCNRSA-N
MW475.48 g/mol
LogP4.24
Rot. Bonds8

About propan-2-yl (2S)-2-[[(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)oxy-(methoxymethyl)phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)oxy-(methoxymethyl)phosphoryl]amino]propanoate (PubChem CID 130324433) has the molecular formula C23H30N3O6P and a molecular weight of 475.48 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)oxy-(methoxymethyl)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)oxy-(methoxymethyl)phosphoryl]amino]propanoate
PubChem CID130324433
Molecular FormulaC23H30N3O6P
Molecular Weight475.48 g/mol
Exact Mass475.19
IUPAC Namepropan-2-yl (2S)-2-[[(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)oxy-(methoxymethyl)phosphoryl]amino]propanoate
SMILESCOCP(=O)(N[C@@H](C)C(=O)OC(C)C)OC1Cc2ccccc2N(C(N)=O)c2ccccc21
InChIInChI=1S/C23H30N3O6P/c1-15(2)31-22(27)16(3)25-33(29,14-30-4)32-21-13-17-9-5-7-11-19(17)26(23(24)28)20-12-8-6-10-18(20)21/h5-12,15-16,21H,13-14H2,1-4H3,(H2,24,28)(H,25,29)/t16-,21?,33?/m0/s1
InChIKeyOJHAAYALQRWMRD-XMPOTCNRSA-N
XLogP4.24
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)oxy-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid
CID 174884502
5-ethoxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide
CID 2847675
(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
propan-2-yl 2-[[phenoxy(propan-2-yloxymethyl)phosphoryl]amino]propanoate
CID 90440549
propan-2-yl (2S)-2-[[methoxymethyl-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156635379
[(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl]methyl formate
CID 121244798
propan-2-yl (2S)-2-[[[2-butan-2-yl-6-[(1R)-1-cyclopropylethyl]phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate
CID 130324027
propan-2-yl (2S)-2-[[methoxymethyl(pyridin-2-ylsulfanyl)phosphoryl]amino]propanoate
CID 130324452
5-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide
CID 14306227
[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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)oxy-(methoxymethyl)phosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)oxy-(methoxymethyl)phosphoryl]amino]propanoate (CID 130324433) is propan-2-yl (2S)-2-[[(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)oxy-(methoxymethyl)phosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)oxy-(methoxymethyl)phosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)oxy-(methoxymethyl)phosphoryl]amino]propanoate is COCP(=O)(N[C@@H](C)C(=O)OC(C)C)OC1Cc2ccccc2N(C(N)=O)c2ccccc21.
What is the InChIKey of propan-2-yl (2S)-2-[[(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)oxy-(methoxymethyl)phosphoryl]amino]propanoate?
The InChIKey is OJHAAYALQRWMRD-XMPOTCNRSA-N. The full InChI is InChI=1S/C23H30N3O6P/c1-15(2)31-22(27)16(3)25-33(29,14-30-4)32-21-13-17-9-5-7-11-19(17)26(23(24)28)20-12-8-6-10-18(20)21/h5-12,15-16,21H,13-14H2,1-4H3,(H2,24,28)(H,25,29)/t16-,21?,33?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)oxy-(methoxymethyl)phosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)oxy-(methoxymethyl)phosphoryl]amino]propanoate has a molecular weight of 475.48 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)oxy-(methoxymethyl)phosphoryl]amino]propanoate is sourced from PubChem (CID 130324433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).