(2-benzyl-3-methoxy-3-oxopropyl)-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]phosphinic acid

C22H28NO6P — CID 67908234

IUPAC(2-benzyl-3-methoxy-3-oxopropyl)-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]phosphinic acid
SMILESCOC(=O)C(Cc1ccccc1)CP(=O)(O)CCN(C)C(=O)OCc1ccccc1
InChIInChI=1S/C22H28NO6P/c1-23(22(25)29-16-19-11-7-4-8-12-19)13-14-30(26,27)17-20(21(24)28-2)15-18-9-5-3-6-10-18/h3-12,20H,13-17H2,1-2H3,(H,26,27)
InChIKeyNAJTXDDDUCBQHC-UHFFFAOYSA-N
MW433.44 g/mol
LogP3.56
Rot. Bonds10

About (2-benzyl-3-methoxy-3-oxopropyl)-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]phosphinic acid

(2-benzyl-3-methoxy-3-oxopropyl)-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]phosphinic acid (PubChem CID 67908234) has the molecular formula C22H28NO6P and a molecular weight of 433.44 g/mol. Its IUPAC name is (2-benzyl-3-methoxy-3-oxopropyl)-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]phosphinic acid.

Molecular Properties

Compound Name(2-benzyl-3-methoxy-3-oxopropyl)-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]phosphinic acid
PubChem CID67908234
Molecular FormulaC22H28NO6P
Molecular Weight433.44 g/mol
Exact Mass433.17
IUPAC Name(2-benzyl-3-methoxy-3-oxopropyl)-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]phosphinic acid
SMILESCOC(=O)C(Cc1ccccc1)CP(=O)(O)CCN(C)C(=O)OCc1ccccc1
InChIInChI=1S/C22H28NO6P/c1-23(22(25)29-16-19-11-7-4-8-12-19)13-14-30(26,27)17-20(21(24)28-2)15-18-9-5-3-6-10-18/h3-12,20H,13-17H2,1-2H3,(H,26,27)
InChIKeyNAJTXDDDUCBQHC-UHFFFAOYSA-N
XLogP3.56
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2-benzyl-3-methoxy-3-oxopropyl)-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]phosphinic acid with MolForge

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Related Compounds

methyl 2-benzyl-4-(dimethylamino)butanoate
CID 170551265
methyl 5-[methyl(phenylmethoxycarbonyl)amino]pentanoate
CID 139381333
methyl (2S)-3-(4-aminophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 70072973
benzyl N-(3-chloro-3-oxopropyl)-N-methylcarbamate
CID 58137041
4-O-benzyl 1-O-methyl (2R)-2-(2-diethoxyphosphorylethyl)butanedioate
CID 58153516
benzyl N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate
CID 44724470
benzyl N,N-dimethylcarbamate
CID 12963450
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate
CID 129391005
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
methyl 2-benzyl-4-oxobutanoate
CID 10608348
methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid
CID 67831434

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-3-methoxy-3-oxopropyl)-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]phosphinic acid?
The IUPAC name of (2-benzyl-3-methoxy-3-oxopropyl)-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]phosphinic acid (CID 67908234) is (2-benzyl-3-methoxy-3-oxopropyl)-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]phosphinic acid.
What is the SMILES notation for (2-benzyl-3-methoxy-3-oxopropyl)-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]phosphinic acid?
The canonical SMILES for (2-benzyl-3-methoxy-3-oxopropyl)-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]phosphinic acid is COC(=O)C(Cc1ccccc1)CP(=O)(O)CCN(C)C(=O)OCc1ccccc1.
What is the InChIKey of (2-benzyl-3-methoxy-3-oxopropyl)-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]phosphinic acid?
The InChIKey is NAJTXDDDUCBQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28NO6P/c1-23(22(25)29-16-19-11-7-4-8-12-19)13-14-30(26,27)17-20(21(24)28-2)15-18-9-5-3-6-10-18/h3-12,20H,13-17H2,1-2H3,(H,26,27).
What are the key properties of (2-benzyl-3-methoxy-3-oxopropyl)-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]phosphinic acid?
(2-benzyl-3-methoxy-3-oxopropyl)-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]phosphinic acid has a molecular weight of 433.44 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-3-methoxy-3-oxopropyl)-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]phosphinic acid is sourced from PubChem (CID 67908234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).