benzyl 2-[[2-[butanoyl(methyl)amino]-3-pyridinyl]methyl-(phosphonooxymethoxycarbonyl)amino]acetate;ethane

C24H34N3O9P — CID 176979551

IUPACbenzyl 2-[[2-[butanoyl(methyl)amino]-3-pyridinyl]methyl-(phosphonooxymethoxycarbonyl)amino]acetate;ethane
SMILESCC.CCCC(=O)N(C)c1ncccc1CN(CC(=O)OCc1ccccc1)C(=O)OCOP(=O)(O)O
InChIInChI=1S/C22H28N3O9P.C2H6/c1-3-8-19(26)24(2)21-18(11-7-12-23-21)13-25(22(28)33-16-34-35(29,30)31)14-20(27)32-15-17-9-5-4-6-10-17;1-2/h4-7,9-12H,3,8,13-16H2,1-2H3,(H2,29,30,31);1-2H3
InChIKeyGZTVYNWCXJUMLS-UHFFFAOYSA-N
MW539.52 g/mol
LogP3.62
Rot. Bonds12

About benzyl 2-[[2-[butanoyl(methyl)amino]-3-pyridinyl]methyl-(phosphonooxymethoxycarbonyl)amino]acetate;ethane

benzyl 2-[[2-[butanoyl(methyl)amino]-3-pyridinyl]methyl-(phosphonooxymethoxycarbonyl)amino]acetate;ethane (PubChem CID 176979551) has the molecular formula C24H34N3O9P and a molecular weight of 539.52 g/mol. Its IUPAC name is benzyl 2-[[2-[butanoyl(methyl)amino]-3-pyridinyl]methyl-(phosphonooxymethoxycarbonyl)amino]acetate;ethane.

Molecular Properties

Compound Namebenzyl 2-[[2-[butanoyl(methyl)amino]-3-pyridinyl]methyl-(phosphonooxymethoxycarbonyl)amino]acetate;ethane
PubChem CID176979551
Molecular FormulaC24H34N3O9P
Molecular Weight539.52 g/mol
Exact Mass539.20
IUPAC Namebenzyl 2-[[2-[butanoyl(methyl)amino]-3-pyridinyl]methyl-(phosphonooxymethoxycarbonyl)amino]acetate;ethane
SMILESCC.CCCC(=O)N(C)c1ncccc1CN(CC(=O)OCc1ccccc1)C(=O)OCOP(=O)(O)O
InChIInChI=1S/C22H28N3O9P.C2H6/c1-3-8-19(26)24(2)21-18(11-7-12-23-21)13-25(22(28)33-16-34-35(29,30)31)14-20(27)32-15-17-9-5-4-6-10-17;1-2/h4-7,9-12H,3,8,13-16H2,1-2H3,(H2,29,30,31);1-2H3
InChIKeyGZTVYNWCXJUMLS-UHFFFAOYSA-N
XLogP3.62
TPSA155.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.52
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[acetyl(methyl)amino]-3-pyridinyl]methyl-(phosphonooxymethoxycarbonyl)amino]acetic acid
CID 176979590
ethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl-phenylmethoxycarbonylamino]acetate
CID 15942112
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]acetate
CID 163815010
benzyl 2-[[2-bis(phenylmethoxy)phosphoryloxyacetyl]-methylamino]acetate
CID 137471427
benzyl N-benzyl-N-ethylcarbamate
CID 70968693
2-[2-[2-acetyloxyethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl butanoate
CID 10605942
ethyl 2-[benzyl(hexanoyl)amino]acetate
CID 78978694
3,3-dimethylbutan-2-yl N-methyl-N-[3-(phosphonooxymethyl)-2-pyridinyl]carbamate
CID 156628846
ethyl 2-[benzyl(phenoxycarbonyl)amino]acetate
CID 163811694
CID 89221523
CID 89221523
benzyl 3-(hydroxymethyl)pyridine-2-carboxylate
CID 145128484
benzyl butanoate;propanoic acid
CID 175271849

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-[butanoyl(methyl)amino]-3-pyridinyl]methyl-(phosphonooxymethoxycarbonyl)amino]acetate;ethane?
The IUPAC name of benzyl 2-[[2-[butanoyl(methyl)amino]-3-pyridinyl]methyl-(phosphonooxymethoxycarbonyl)amino]acetate;ethane (CID 176979551) is benzyl 2-[[2-[butanoyl(methyl)amino]-3-pyridinyl]methyl-(phosphonooxymethoxycarbonyl)amino]acetate;ethane.
What is the SMILES notation for benzyl 2-[[2-[butanoyl(methyl)amino]-3-pyridinyl]methyl-(phosphonooxymethoxycarbonyl)amino]acetate;ethane?
The canonical SMILES for benzyl 2-[[2-[butanoyl(methyl)amino]-3-pyridinyl]methyl-(phosphonooxymethoxycarbonyl)amino]acetate;ethane is CC.CCCC(=O)N(C)c1ncccc1CN(CC(=O)OCc1ccccc1)C(=O)OCOP(=O)(O)O.
What is the InChIKey of benzyl 2-[[2-[butanoyl(methyl)amino]-3-pyridinyl]methyl-(phosphonooxymethoxycarbonyl)amino]acetate;ethane?
The InChIKey is GZTVYNWCXJUMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N3O9P.C2H6/c1-3-8-19(26)24(2)21-18(11-7-12-23-21)13-25(22(28)33-16-34-35(29,30)31)14-20(27)32-15-17-9-5-4-6-10-17;1-2/h4-7,9-12H,3,8,13-16H2,1-2H3,(H2,29,30,31);1-2H3.
What are the key properties of benzyl 2-[[2-[butanoyl(methyl)amino]-3-pyridinyl]methyl-(phosphonooxymethoxycarbonyl)amino]acetate;ethane?
benzyl 2-[[2-[butanoyl(methyl)amino]-3-pyridinyl]methyl-(phosphonooxymethoxycarbonyl)amino]acetate;ethane has a molecular weight of 539.52 g/mol, XLogP of 3.62, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-[butanoyl(methyl)amino]-3-pyridinyl]methyl-(phosphonooxymethoxycarbonyl)amino]acetate;ethane is sourced from PubChem (CID 176979551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).