diethyl (2S)-2-[[4-(prop-2-enylamino)benzoyl]amino]pentanedioate

C19H26N2O5 — CID 12919868

IUPACdiethyl (2S)-2-[[4-(prop-2-enylamino)benzoyl]amino]pentanedioate
SMILESC=CCNc1ccc(C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C19H26N2O5/c1-4-13-20-15-9-7-14(8-10-15)18(23)21-16(19(24)26-6-3)11-12-17(22)25-5-2/h4,7-10,16,20H,1,5-6,11-13H2,2-3H3,(H,21,23)/t16-/m0/s1
InChIKeyLTDDFVULHCTJTI-INIZCTEOSA-N
MW362.43 g/mol
LogP2.29
Rot. Bonds11

About diethyl (2S)-2-[[4-(prop-2-enylamino)benzoyl]amino]pentanedioate

diethyl (2S)-2-[[4-(prop-2-enylamino)benzoyl]amino]pentanedioate (PubChem CID 12919868) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is diethyl (2S)-2-[[4-(prop-2-enylamino)benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[4-(prop-2-enylamino)benzoyl]amino]pentanedioate
PubChem CID12919868
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Namediethyl (2S)-2-[[4-(prop-2-enylamino)benzoyl]amino]pentanedioate
SMILESC=CCNc1ccc(C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C19H26N2O5/c1-4-13-20-15-9-7-14(8-10-15)18(23)21-16(19(24)26-6-3)11-12-17(22)25-5-2/h4,7-10,16,20H,1,5-6,11-13H2,2-3H3,(H,21,23)/t16-/m0/s1
InChIKeyLTDDFVULHCTJTI-INIZCTEOSA-N
XLogP2.29
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl (2S)-2-[[4-(prop-2-enylamino)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 2-[[4-(2-oxoethylamino)benzoyl]amino]pentanedioate
CID 71333622
diethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate
CID 12919922
diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate
CID 3495215
diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate
CID 13345227
diethyl (2S)-2-[[4-[(3-amino-2-sulfanylpropyl)amino]benzoyl]amino]pentanedioate
CID 10070216
diethyl (2R)-2-[[4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoyl]amino]pentanedioate
CID 40624573
diethyl (2S)-2-[[4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoyl]amino]pentanedioate
CID 40624572
diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate
CID 14986741
diethyl 2-[[4-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]pentanedioate
CID 11070049
diethyl (2S)-2-[[4-[ethoxycarbonyl(methyl)amino]benzoyl]amino]pentanedioate
CID 67876954
diethyl (2S)-2-[[4-[methyl(nitroso)amino]benzoyl]amino]pentanedioate
CID 171379925
diethyl 2-[(6-bromopyridine-3-carbonyl)amino]pentanedioate
CID 123619721

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[4-(prop-2-enylamino)benzoyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[4-(prop-2-enylamino)benzoyl]amino]pentanedioate (CID 12919868) is diethyl (2S)-2-[[4-(prop-2-enylamino)benzoyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[4-(prop-2-enylamino)benzoyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[4-(prop-2-enylamino)benzoyl]amino]pentanedioate is C=CCNc1ccc(C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)cc1.
What is the InChIKey of diethyl (2S)-2-[[4-(prop-2-enylamino)benzoyl]amino]pentanedioate?
The InChIKey is LTDDFVULHCTJTI-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-4-13-20-15-9-7-14(8-10-15)18(23)21-16(19(24)26-6-3)11-12-17(22)25-5-2/h4,7-10,16,20H,1,5-6,11-13H2,2-3H3,(H,21,23)/t16-/m0/s1.
What are the key properties of diethyl (2S)-2-[[4-(prop-2-enylamino)benzoyl]amino]pentanedioate?
diethyl (2S)-2-[[4-(prop-2-enylamino)benzoyl]amino]pentanedioate has a molecular weight of 362.43 g/mol, XLogP of 2.29, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[4-(prop-2-enylamino)benzoyl]amino]pentanedioate is sourced from PubChem (CID 12919868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).