diethyl (2S)-2-[[4-[ethoxycarbonyl(methyl)amino]benzoyl]amino]pentanedioate

C20H28N2O7 — CID 67876954

IUPACdiethyl (2S)-2-[[4-[ethoxycarbonyl(methyl)amino]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(N(C)C(=O)OCC)cc1)C(=O)OCC
InChIInChI=1S/C20H28N2O7/c1-5-27-17(23)13-12-16(19(25)28-6-2)21-18(24)14-8-10-15(11-9-14)22(4)20(26)29-7-3/h8-11,16H,5-7,12-13H2,1-4H3,(H,21,24)/t16-/m0/s1
InChIKeyIKWDJAKDNVSZNC-INIZCTEOSA-N
MW408.45 g/mol
LogP2.28
Rot. Bonds10

About diethyl (2S)-2-[[4-[ethoxycarbonyl(methyl)amino]benzoyl]amino]pentanedioate

diethyl (2S)-2-[[4-[ethoxycarbonyl(methyl)amino]benzoyl]amino]pentanedioate (PubChem CID 67876954) has the molecular formula C20H28N2O7 and a molecular weight of 408.45 g/mol. Its IUPAC name is diethyl (2S)-2-[[4-[ethoxycarbonyl(methyl)amino]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[4-[ethoxycarbonyl(methyl)amino]benzoyl]amino]pentanedioate
PubChem CID67876954
Molecular FormulaC20H28N2O7
Molecular Weight408.45 g/mol
Exact Mass408.19
IUPAC Namediethyl (2S)-2-[[4-[ethoxycarbonyl(methyl)amino]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(N(C)C(=O)OCC)cc1)C(=O)OCC
InChIInChI=1S/C20H28N2O7/c1-5-27-17(23)13-12-16(19(25)28-6-2)21-18(24)14-8-10-15(11-9-14)22(4)20(26)29-7-3/h8-11,16H,5-7,12-13H2,1-4H3,(H,21,24)/t16-/m0/s1
InChIKeyIKWDJAKDNVSZNC-INIZCTEOSA-N
XLogP2.28
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze diethyl (2S)-2-[[4-[ethoxycarbonyl(methyl)amino]benzoyl]amino]pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl (2S)-2-[[4-[methyl(nitroso)amino]benzoyl]amino]pentanedioate
CID 171379925
diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate
CID 13345227
diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate
CID 3495215
diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate
CID 14986741
diethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate
CID 12919922
diethyl 2-[[4-(2-oxoethylamino)benzoyl]amino]pentanedioate
CID 71333622
diethyl (2S)-2-[[4-(prop-2-enylamino)benzoyl]amino]pentanedioate
CID 12919868
diethyl 2-[[4-(2,3-dihydroxyprop-1-enylideneamino)benzoyl]amino]pentanedioate
CID 18369952
diethyl 2-[(6-bromopyridine-3-carbonyl)amino]pentanedioate
CID 123619721
diethyl (2R)-2-[(4-amino-3-methoxybenzoyl)amino]pentanedioate
CID 67926864
diethyl (2S)-2-[[4-[(3-amino-2-sulfanylpropyl)amino]benzoyl]amino]pentanedioate
CID 10070216
(4S)-4-[(4-aminobenzoyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 70628674

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[4-[ethoxycarbonyl(methyl)amino]benzoyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[4-[ethoxycarbonyl(methyl)amino]benzoyl]amino]pentanedioate (CID 67876954) is diethyl (2S)-2-[[4-[ethoxycarbonyl(methyl)amino]benzoyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[4-[ethoxycarbonyl(methyl)amino]benzoyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[4-[ethoxycarbonyl(methyl)amino]benzoyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1ccc(N(C)C(=O)OCC)cc1)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[4-[ethoxycarbonyl(methyl)amino]benzoyl]amino]pentanedioate?
The InChIKey is IKWDJAKDNVSZNC-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28N2O7/c1-5-27-17(23)13-12-16(19(25)28-6-2)21-18(24)14-8-10-15(11-9-14)22(4)20(26)29-7-3/h8-11,16H,5-7,12-13H2,1-4H3,(H,21,24)/t16-/m0/s1.
What are the key properties of diethyl (2S)-2-[[4-[ethoxycarbonyl(methyl)amino]benzoyl]amino]pentanedioate?
diethyl (2S)-2-[[4-[ethoxycarbonyl(methyl)amino]benzoyl]amino]pentanedioate has a molecular weight of 408.45 g/mol, XLogP of 2.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[4-[ethoxycarbonyl(methyl)amino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 67876954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).