diethyl (2S)-2-[benzoyl-(4-ethoxy-4-oxobutyl)amino]pentanedioate

C22H31NO7 — CID 134834595

IUPACdiethyl (2S)-2-[benzoyl-(4-ethoxy-4-oxobutyl)amino]pentanedioate
SMILESCCOC(=O)CCCN(C(=O)c1ccccc1)[C@@H](CCC(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H31NO7/c1-4-28-19(24)13-10-16-23(21(26)17-11-8-7-9-12-17)18(22(27)30-6-3)14-15-20(25)29-5-2/h7-9,11-12,18H,4-6,10,13-16H2,1-3H3/t18-/m0/s1
InChIKeyPAVZWUZPABCSAR-SFHVURJKSA-N
MW421.49 g/mol
LogP2.75
Rot. Bonds13

About diethyl (2S)-2-[benzoyl-(4-ethoxy-4-oxobutyl)amino]pentanedioate

diethyl (2S)-2-[benzoyl-(4-ethoxy-4-oxobutyl)amino]pentanedioate (PubChem CID 134834595) has the molecular formula C22H31NO7 and a molecular weight of 421.49 g/mol. Its IUPAC name is diethyl (2S)-2-[benzoyl-(4-ethoxy-4-oxobutyl)amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[benzoyl-(4-ethoxy-4-oxobutyl)amino]pentanedioate
PubChem CID134834595
Molecular FormulaC22H31NO7
Molecular Weight421.49 g/mol
Exact Mass421.21
IUPAC Namediethyl (2S)-2-[benzoyl-(4-ethoxy-4-oxobutyl)amino]pentanedioate
SMILESCCOC(=O)CCCN(C(=O)c1ccccc1)[C@@H](CCC(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H31NO7/c1-4-28-19(24)13-10-16-23(21(26)17-11-8-7-9-12-17)18(22(27)30-6-3)14-15-20(25)29-5-2/h7-9,11-12,18H,4-6,10,13-16H2,1-3H3/t18-/m0/s1
InChIKeyPAVZWUZPABCSAR-SFHVURJKSA-N
XLogP2.75
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Ethyl Hippurate
CID 226558
N-(1-Ethoxy-1-oxo-3-phenylpropan-2-yl)benzenecarboximidic acid
CID 209394
N-benzoylglutamic acid
CID 111218
N-Benzoyl-L-glutamic acid
CID 11345724
(+)-N-Benzoylglutamic acid
CID 11207465
diethyl (2S)-2-[[2-[[2-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]carbamoyl]phenyl]diselanyl]benzoyl]amino]pentanedioate
CID 127042578
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 2-benzamidoacetate
CID 16317769
N-Benzoyl-l-alanine ethyl ester
CID 6995527
dimethyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanedioate
CID 145984319
Diethyl benzamidomalonate
CID 66790
Diethyl N-(4-aminobenzoyl)-L-glutamate
CID 73002
Ethyl 1-benzoylpiperidine-4-carboxylate
CID 735824

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[benzoyl-(4-ethoxy-4-oxobutyl)amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[benzoyl-(4-ethoxy-4-oxobutyl)amino]pentanedioate (CID 134834595) is diethyl (2S)-2-[benzoyl-(4-ethoxy-4-oxobutyl)amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[benzoyl-(4-ethoxy-4-oxobutyl)amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[benzoyl-(4-ethoxy-4-oxobutyl)amino]pentanedioate is CCOC(=O)CCCN(C(=O)c1ccccc1)[C@@H](CCC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[benzoyl-(4-ethoxy-4-oxobutyl)amino]pentanedioate?
The InChIKey is PAVZWUZPABCSAR-SFHVURJKSA-N. The full InChI is InChI=1S/C22H31NO7/c1-4-28-19(24)13-10-16-23(21(26)17-11-8-7-9-12-17)18(22(27)30-6-3)14-15-20(25)29-5-2/h7-9,11-12,18H,4-6,10,13-16H2,1-3H3/t18-/m0/s1.
What are the key properties of diethyl (2S)-2-[benzoyl-(4-ethoxy-4-oxobutyl)amino]pentanedioate?
diethyl (2S)-2-[benzoyl-(4-ethoxy-4-oxobutyl)amino]pentanedioate has a molecular weight of 421.49 g/mol, XLogP of 2.75, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[benzoyl-(4-ethoxy-4-oxobutyl)amino]pentanedioate is sourced from PubChem (CID 134834595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).