2-[(4-ethoxycarbonylphenyl)methyl]-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxyamino]-5-oxopentanoic acid

C20H23NO9 — CID 134533317

IUPAC2-[(4-ethoxycarbonylphenyl)methyl]-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxyamino]-5-oxopentanoic acid
SMILESCCOC(=O)c1ccc(CC(CCC(=O)NOCc2oc(=O)oc2C)C(=O)O)cc1
InChIInChI=1S/C20H23NO9/c1-3-27-19(25)14-6-4-13(5-7-14)10-15(18(23)24)8-9-17(22)21-28-11-16-12(2)29-20(26)30-16/h4-7,15H,3,8-11H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyBKLHMTDDGIJUEZ-UHFFFAOYSA-N
MW421.40 g/mol
LogP1.99
Rot. Bonds11

About 2-[(4-ethoxycarbonylphenyl)methyl]-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxyamino]-5-oxopentanoic acid

2-[(4-ethoxycarbonylphenyl)methyl]-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxyamino]-5-oxopentanoic acid (PubChem CID 134533317) has the molecular formula C20H23NO9 and a molecular weight of 421.40 g/mol. Its IUPAC name is 2-[(4-ethoxycarbonylphenyl)methyl]-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxyamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[(4-ethoxycarbonylphenyl)methyl]-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxyamino]-5-oxopentanoic acid
PubChem CID134533317
Molecular FormulaC20H23NO9
Molecular Weight421.40 g/mol
Exact Mass421.14
IUPAC Name2-[(4-ethoxycarbonylphenyl)methyl]-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxyamino]-5-oxopentanoic acid
SMILESCCOC(=O)c1ccc(CC(CCC(=O)NOCc2oc(=O)oc2C)C(=O)O)cc1
InChIInChI=1S/C20H23NO9/c1-3-27-19(25)14-6-4-13(5-7-14)10-15(18(23)24)8-9-17(22)21-28-11-16-12(2)29-20(26)30-16/h4-7,15H,3,8-11H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyBKLHMTDDGIJUEZ-UHFFFAOYSA-N
XLogP1.99
TPSA145.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-ethoxycarbonylphenyl)methyl]heptanedioic acid
CID 19755648
5-[(4-acetyloxyphenyl)methoxyamino]-5-oxo-2-[[4-(propan-2-yloxycarbonyloxymethoxycarbonyl)phenyl]methyl]pentanoic acid;5-[[4-(2-methylpropanoyloxy)phenyl]methoxyamino]-2-[[4-[[4-(2-methylpropanoyloxy)phenyl]methoxycarbonyl]phenyl]methyl]-5-oxopentanoic acid
CID 160520849
ethyl 4-[2-(methylamino)propyl]benzoate
CID 70900098
5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxo-2-(phosphonomethyl)pentanoic acid
CID 118896154
ethyl 4-[(4-aminopentanoylamino)methyl]benzoate
CID 120561148
ethyl 4-(4-methylpentanoylamino)benzoate
CID 43404103
ethyl 4-[(2S)-3-(dimethylamino)-2-methylpropyl]benzoate
CID 139211043
2-[(4-methoxycarbonylphenyl)methyl]-6-oxoheptanoic acid
CID 139771422
(2R)-5-(4-ethoxycarbonylanilino)-2-methyl-5-oxopentanoic acid
CID 845245
3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-carboxy-5-oxopentyl]benzoic acid
CID 134533307
ethyl 4-[4-(2-aminopropyl)phenyl]benzoate
CID 14368632
2-[[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphanyl]methyl]-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxopentanoic acid
CID 142456501

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxycarbonylphenyl)methyl]-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxyamino]-5-oxopentanoic acid?
The IUPAC name of 2-[(4-ethoxycarbonylphenyl)methyl]-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxyamino]-5-oxopentanoic acid (CID 134533317) is 2-[(4-ethoxycarbonylphenyl)methyl]-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxyamino]-5-oxopentanoic acid.
What is the SMILES notation for 2-[(4-ethoxycarbonylphenyl)methyl]-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxyamino]-5-oxopentanoic acid?
The canonical SMILES for 2-[(4-ethoxycarbonylphenyl)methyl]-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxyamino]-5-oxopentanoic acid is CCOC(=O)c1ccc(CC(CCC(=O)NOCc2oc(=O)oc2C)C(=O)O)cc1.
What is the InChIKey of 2-[(4-ethoxycarbonylphenyl)methyl]-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxyamino]-5-oxopentanoic acid?
The InChIKey is BKLHMTDDGIJUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO9/c1-3-27-19(25)14-6-4-13(5-7-14)10-15(18(23)24)8-9-17(22)21-28-11-16-12(2)29-20(26)30-16/h4-7,15H,3,8-11H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-[(4-ethoxycarbonylphenyl)methyl]-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxyamino]-5-oxopentanoic acid?
2-[(4-ethoxycarbonylphenyl)methyl]-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxyamino]-5-oxopentanoic acid has a molecular weight of 421.40 g/mol, XLogP of 1.99, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxycarbonylphenyl)methyl]-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxyamino]-5-oxopentanoic acid is sourced from PubChem (CID 134533317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).