2-[[benzyl(hydroxy)phosphoryl]amino]-3-(2,3,4-trimethoxyphenyl)propanoic acid

C19H24NO7P — CID 142639824

IUPAC2-[[benzyl(hydroxy)phosphoryl]amino]-3-(2,3,4-trimethoxyphenyl)propanoic acid
SMILESCOc1ccc(CC(NP(=O)(O)Cc2ccccc2)C(=O)O)c(OC)c1OC
InChIInChI=1S/C19H24NO7P/c1-25-16-10-9-14(17(26-2)18(16)27-3)11-15(19(21)22)20-28(23,24)12-13-7-5-4-6-8-13/h4-10,15H,11-12H2,1-3H3,(H,21,22)(H2,20,23,24)
InChIKeyATUPYWHQSQEPEW-UHFFFAOYSA-N
MW409.38 g/mol
LogP2.68
Rot. Bonds10

About 2-[[benzyl(hydroxy)phosphoryl]amino]-3-(2,3,4-trimethoxyphenyl)propanoic acid

2-[[benzyl(hydroxy)phosphoryl]amino]-3-(2,3,4-trimethoxyphenyl)propanoic acid (PubChem CID 142639824) has the molecular formula C19H24NO7P and a molecular weight of 409.38 g/mol. Its IUPAC name is 2-[[benzyl(hydroxy)phosphoryl]amino]-3-(2,3,4-trimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[benzyl(hydroxy)phosphoryl]amino]-3-(2,3,4-trimethoxyphenyl)propanoic acid
PubChem CID142639824
Molecular FormulaC19H24NO7P
Molecular Weight409.38 g/mol
Exact Mass409.13
IUPAC Name2-[[benzyl(hydroxy)phosphoryl]amino]-3-(2,3,4-trimethoxyphenyl)propanoic acid
SMILESCOc1ccc(CC(NP(=O)(O)Cc2ccccc2)C(=O)O)c(OC)c1OC
InChIInChI=1S/C19H24NO7P/c1-25-16-10-9-14(17(26-2)18(16)27-3)11-15(19(21)22)20-28(23,24)12-13-7-5-4-6-8-13/h4-10,15H,11-12H2,1-3H3,(H,21,22)(H2,20,23,24)
InChIKeyATUPYWHQSQEPEW-UHFFFAOYSA-N
XLogP2.68
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 52.68
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

2-[[benzyl(hydroxy)phosphoryl]amino]butanoic acid
CID 18472741
(2S)-2-amino-3-phenyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]propanamide
CID 119303471
3-(2,4-dimethoxy-3-methylphenyl)-2-(methylamino)propanoic acid
CID 116932022
(2S)-2-[1-(3,4-dimethoxy-2-methylphenyl)propan-2-ylamino]-3-phenylpropanoic acid
CID 122037531
oxalic acid;1-phenyl-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 17052977
2-[(2,3,4-trimethoxyphenyl)methylamino]pentanoic acid
CID 65054790
3-phenyl-N-[(2,3,4-trimethoxyphenyl)methyl]propanamide
CID 46587581
1-phenyl-2-(2,3,4-trimethoxyphenyl)ethanone
CID 10108046
2-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid
CID 154057350
(2S)-3-(2,3-dimethoxyphenyl)-2-methylpropanoic acid
CID 95001496
2-phenyl-1-(2,3,4-trimethoxyphenyl)ethanone
CID 14284964
(1R)-1,2-diphenyl-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
CID 1368185

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(hydroxy)phosphoryl]amino]-3-(2,3,4-trimethoxyphenyl)propanoic acid?
The IUPAC name of 2-[[benzyl(hydroxy)phosphoryl]amino]-3-(2,3,4-trimethoxyphenyl)propanoic acid (CID 142639824) is 2-[[benzyl(hydroxy)phosphoryl]amino]-3-(2,3,4-trimethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[benzyl(hydroxy)phosphoryl]amino]-3-(2,3,4-trimethoxyphenyl)propanoic acid?
The canonical SMILES for 2-[[benzyl(hydroxy)phosphoryl]amino]-3-(2,3,4-trimethoxyphenyl)propanoic acid is COc1ccc(CC(NP(=O)(O)Cc2ccccc2)C(=O)O)c(OC)c1OC.
What is the InChIKey of 2-[[benzyl(hydroxy)phosphoryl]amino]-3-(2,3,4-trimethoxyphenyl)propanoic acid?
The InChIKey is ATUPYWHQSQEPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24NO7P/c1-25-16-10-9-14(17(26-2)18(16)27-3)11-15(19(21)22)20-28(23,24)12-13-7-5-4-6-8-13/h4-10,15H,11-12H2,1-3H3,(H,21,22)(H2,20,23,24).
What are the key properties of 2-[[benzyl(hydroxy)phosphoryl]amino]-3-(2,3,4-trimethoxyphenyl)propanoic acid?
2-[[benzyl(hydroxy)phosphoryl]amino]-3-(2,3,4-trimethoxyphenyl)propanoic acid has a molecular weight of 409.38 g/mol, XLogP of 2.68, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(hydroxy)phosphoryl]amino]-3-(2,3,4-trimethoxyphenyl)propanoic acid is sourced from PubChem (CID 142639824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).