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

C20H26N2O6 — CID 14730681

IUPACdiethyl (2S)-2-[[2-methoxy-4-(prop-2-ynylamino)benzoyl]amino]pentanedioate
SMILESC#CCNc1ccc(C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)c(OC)c1
InChIInChI=1S/C20H26N2O6/c1-5-12-21-14-8-9-15(17(13-14)26-4)19(24)22-16(20(25)28-7-3)10-11-18(23)27-6-2/h1,8-9,13,16,21H,6-7,10-12H2,2-4H3,(H,22,24)/t16-/m0/s1
InChIKeyLOROQQZRYWRLKO-INIZCTEOSA-N
MW390.44 g/mol
LogP1.75
Rot. Bonds11

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

diethyl (2S)-2-[[2-methoxy-4-(prop-2-ynylamino)benzoyl]amino]pentanedioate (PubChem CID 14730681) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is diethyl (2S)-2-[[2-methoxy-4-(prop-2-ynylamino)benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[2-methoxy-4-(prop-2-ynylamino)benzoyl]amino]pentanedioate
PubChem CID14730681
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Namediethyl (2S)-2-[[2-methoxy-4-(prop-2-ynylamino)benzoyl]amino]pentanedioate
SMILESC#CCNc1ccc(C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)c(OC)c1
InChIInChI=1S/C20H26N2O6/c1-5-12-21-14-8-9-15(17(13-14)26-4)19(24)22-16(20(25)28-7-3)10-11-18(23)27-6-2/h1,8-9,13,16,21H,6-7,10-12H2,2-4H3,(H,22,24)/t16-/m0/s1
InChIKeyLOROQQZRYWRLKO-INIZCTEOSA-N
XLogP1.75
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2R)-2-[(4-amino-3-methoxybenzoyl)amino]pentanedioate
CID 67926864
diethyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pentanedioate
CID 3576006
diethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate
CID 12919922
diethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]pentanedioate
CID 101480653
diethyl (2S)-2-[[2-(methylamino)benzoyl]amino]pentanedioate
CID 70540033
diethyl 2-[[4-(2-oxoethylamino)benzoyl]amino]pentanedioate
CID 71333622
diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate
CID 3495215
diethyl (2S)-2-[[4-(prop-2-enylamino)benzoyl]amino]pentanedioate
CID 12919868
diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate
CID 14986741
diethyl 2-[[5-(methylamino)thiophene-2-carbonyl]amino]pentanedioate
CID 14842194
diethyl (2S)-2-[[4-[(3-amino-2-sulfanylpropyl)amino]benzoyl]amino]pentanedioate
CID 10070216
diethyl (2S)-2-[(5-aminothiophene-2-carbonyl)amino]pentanedioate
CID 10087888

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[2-methoxy-4-(prop-2-ynylamino)benzoyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[2-methoxy-4-(prop-2-ynylamino)benzoyl]amino]pentanedioate (CID 14730681) is diethyl (2S)-2-[[2-methoxy-4-(prop-2-ynylamino)benzoyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[2-methoxy-4-(prop-2-ynylamino)benzoyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[2-methoxy-4-(prop-2-ynylamino)benzoyl]amino]pentanedioate is C#CCNc1ccc(C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)c(OC)c1.
What is the InChIKey of diethyl (2S)-2-[[2-methoxy-4-(prop-2-ynylamino)benzoyl]amino]pentanedioate?
The InChIKey is LOROQQZRYWRLKO-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-5-12-21-14-8-9-15(17(13-14)26-4)19(24)22-16(20(25)28-7-3)10-11-18(23)27-6-2/h1,8-9,13,16,21H,6-7,10-12H2,2-4H3,(H,22,24)/t16-/m0/s1.
What are the key properties of diethyl (2S)-2-[[2-methoxy-4-(prop-2-ynylamino)benzoyl]amino]pentanedioate?
diethyl (2S)-2-[[2-methoxy-4-(prop-2-ynylamino)benzoyl]amino]pentanedioate has a molecular weight of 390.44 g/mol, XLogP of 1.75, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[2-methoxy-4-(prop-2-ynylamino)benzoyl]amino]pentanedioate is sourced from PubChem (CID 14730681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).