2-[2-[4-[acetyl(phenylmethoxy)amino]-4-(methoxymethyl)-1-(2-phenylethyl)piperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate

C30H38N2O10 — CID 173411890

IUPAC2-[2-[4-[acetyl(phenylmethoxy)amino]-4-(methoxymethyl)-1-(2-phenylethyl)piperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate
SMILESCOCC1(N(OCc2ccccc2)C(C)=O)CC[N+](CCc2ccccc2)(OC(=O)CC(O)(CC(=O)O)C(=O)[O-])CC1
InChIInChI=1S/C30H38N2O10/c1-23(33)31(41-21-25-11-7-4-8-12-25)29(22-40-2)14-17-32(18-15-29,16-13-24-9-5-3-6-10-24)42-27(36)20-30(39,28(37)38)19-26(34)35/h3-12,39H,13-22H2,1-2H3,(H-,34,35,37,38)
InChIKeyHZYXJWXVEXRIMY-UHFFFAOYSA-N
MW586.64 g/mol
LogP1.01
Rot. Bonds15

About 2-[2-[4-[acetyl(phenylmethoxy)amino]-4-(methoxymethyl)-1-(2-phenylethyl)piperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate

2-[2-[4-[acetyl(phenylmethoxy)amino]-4-(methoxymethyl)-1-(2-phenylethyl)piperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate (PubChem CID 173411890) has the molecular formula C30H38N2O10 and a molecular weight of 586.64 g/mol. Its IUPAC name is 2-[2-[4-[acetyl(phenylmethoxy)amino]-4-(methoxymethyl)-1-(2-phenylethyl)piperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate.

Molecular Properties

Compound Name2-[2-[4-[acetyl(phenylmethoxy)amino]-4-(methoxymethyl)-1-(2-phenylethyl)piperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate
PubChem CID173411890
Molecular FormulaC30H38N2O10
Molecular Weight586.64 g/mol
Exact Mass586.25
IUPAC Name2-[2-[4-[acetyl(phenylmethoxy)amino]-4-(methoxymethyl)-1-(2-phenylethyl)piperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate
SMILESCOCC1(N(OCc2ccccc2)C(C)=O)CC[N+](CCc2ccccc2)(OC(=O)CC(O)(CC(=O)O)C(=O)[O-])CC1
InChIInChI=1S/C30H38N2O10/c1-23(33)31(41-21-25-11-7-4-8-12-25)29(22-40-2)14-17-32(18-15-29,16-13-24-9-5-3-6-10-24)42-27(36)20-30(39,28(37)38)19-26(34)35/h3-12,39H,13-22H2,1-2H3,(H-,34,35,37,38)
InChIKeyHZYXJWXVEXRIMY-UHFFFAOYSA-N
XLogP1.01
TPSA162.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.64
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-[acetyl(phenylmethoxy)amino]-4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate
CID 173411827
bis[4-[acetyl(phenylmethoxy)amino]-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-1-ium-1-yl] oxalate
CID 57290494
N-hydroxy-N-phenylmethoxyacetamide
CID 173249339
N-phenylmethoxyacetohydrazide
CID 174450270
bis[4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-4-methoxycarbonyl-1-(3-methylbutyl)piperidin-1-ium-1-yl] oxalate
CID 57251439
2-[2-[4-[1-(benzenesulfonamido)-2-ethoxy-2-oxoethyl]-1-methyl-4-nitrososulfanylpiperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate
CID 173487116
copper bis(2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate)
CID 159582063
3-[acetyl(phenylmethoxy)amino]propanoic acid
CID 10060062
benzyl 2-(methoxymethyl)oxirane-2-carboxylate
CID 134309660
benzyl-dodecyl-dimethylazanium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;hydrochloride
CID 173296534
2-hydroxy-2-[2-oxo-2-(2-phenylacetyl)oxyethyl]butanedioic acid
CID 91125922
methyl 4-[acetyl(phenylmethoxy)amino]-1-(2-phenylpropyl)piperidine-4-carboxylate;oxalic acid
CID 88677030

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[acetyl(phenylmethoxy)amino]-4-(methoxymethyl)-1-(2-phenylethyl)piperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate?
The IUPAC name of 2-[2-[4-[acetyl(phenylmethoxy)amino]-4-(methoxymethyl)-1-(2-phenylethyl)piperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate (CID 173411890) is 2-[2-[4-[acetyl(phenylmethoxy)amino]-4-(methoxymethyl)-1-(2-phenylethyl)piperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate.
What is the SMILES notation for 2-[2-[4-[acetyl(phenylmethoxy)amino]-4-(methoxymethyl)-1-(2-phenylethyl)piperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate?
The canonical SMILES for 2-[2-[4-[acetyl(phenylmethoxy)amino]-4-(methoxymethyl)-1-(2-phenylethyl)piperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate is COCC1(N(OCc2ccccc2)C(C)=O)CC[N+](CCc2ccccc2)(OC(=O)CC(O)(CC(=O)O)C(=O)[O-])CC1.
What is the InChIKey of 2-[2-[4-[acetyl(phenylmethoxy)amino]-4-(methoxymethyl)-1-(2-phenylethyl)piperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate?
The InChIKey is HZYXJWXVEXRIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O10/c1-23(33)31(41-21-25-11-7-4-8-12-25)29(22-40-2)14-17-32(18-15-29,16-13-24-9-5-3-6-10-24)42-27(36)20-30(39,28(37)38)19-26(34)35/h3-12,39H,13-22H2,1-2H3,(H-,34,35,37,38).
What are the key properties of 2-[2-[4-[acetyl(phenylmethoxy)amino]-4-(methoxymethyl)-1-(2-phenylethyl)piperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate?
2-[2-[4-[acetyl(phenylmethoxy)amino]-4-(methoxymethyl)-1-(2-phenylethyl)piperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate has a molecular weight of 586.64 g/mol, XLogP of 1.01, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[acetyl(phenylmethoxy)amino]-4-(methoxymethyl)-1-(2-phenylethyl)piperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate is sourced from PubChem (CID 173411890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).