diethyl 2-(3-phenylsulfanylpropanoylamino)pentanedioate

C18H25NO5S — CID 45355295

IUPACdiethyl 2-(3-phenylsulfanylpropanoylamino)pentanedioate
SMILESCCOC(=O)CCC(NC(=O)CCSc1ccccc1)C(=O)OCC
InChIInChI=1S/C18H25NO5S/c1-3-23-17(21)11-10-15(18(22)24-4-2)19-16(20)12-13-25-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,20)
InChIKeyLXBUGVHXAVUKLD-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.56
Rot. Bonds11

About diethyl 2-(3-phenylsulfanylpropanoylamino)pentanedioate

diethyl 2-(3-phenylsulfanylpropanoylamino)pentanedioate (PubChem CID 45355295) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is diethyl 2-(3-phenylsulfanylpropanoylamino)pentanedioate.

Molecular Properties

Compound Namediethyl 2-(3-phenylsulfanylpropanoylamino)pentanedioate
PubChem CID45355295
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Namediethyl 2-(3-phenylsulfanylpropanoylamino)pentanedioate
SMILESCCOC(=O)CCC(NC(=O)CCSc1ccccc1)C(=O)OCC
InChIInChI=1S/C18H25NO5S/c1-3-23-17(21)11-10-15(18(22)24-4-2)19-16(20)12-13-25-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,20)
InChIKeyLXBUGVHXAVUKLD-UHFFFAOYSA-N
XLogP2.56
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze diethyl 2-(3-phenylsulfanylpropanoylamino)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

methyl 3-hydroxy-2-(3-phenylsulfanylpropanoylamino)propanoate
CID 43405741
diethyl 2-[[10-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-10-oxodecanoyl]amino]pentanedioate
CID 3104562
diethyl (2S)-2-[[9-[[(2R)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-9-oxononanoyl]amino]pentanedioate
CID 92532578
diethyl 2-anilinopentanedioate
CID 138963632
N-(1-hydroxybutan-2-yl)-3-phenylsulfanylpropanamide
CID 43390276
diethyl 2-[[5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-4-(naphthalene-2-carbonylamino)-5-oxopentanoyl]amino]pentanedioate
CID 102088016
diethyl (2S)-2-[[2-(methylamino)benzoyl]amino]pentanedioate
CID 70540033
ethyl (2S)-2-(3-benzylsulfanylpropanoylamino)-4-methylsulfanylbutanoate
CID 22827167
N-(1,3-dihydroxypropan-2-yl)-3-phenylsulfanylpropanamide
CID 65315150
(2R)-4-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid
CID 78975535
N-[(2S)-3-methylbutan-2-yl]-3-phenylsulfanylpropanamide
CID 94665540
ethyl 2-hydroxy-2-[(2-phenylsulfanylacetyl)amino]acetate
CID 121015373

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-phenylsulfanylpropanoylamino)pentanedioate?
The IUPAC name of diethyl 2-(3-phenylsulfanylpropanoylamino)pentanedioate (CID 45355295) is diethyl 2-(3-phenylsulfanylpropanoylamino)pentanedioate.
What is the SMILES notation for diethyl 2-(3-phenylsulfanylpropanoylamino)pentanedioate?
The canonical SMILES for diethyl 2-(3-phenylsulfanylpropanoylamino)pentanedioate is CCOC(=O)CCC(NC(=O)CCSc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-(3-phenylsulfanylpropanoylamino)pentanedioate?
The InChIKey is LXBUGVHXAVUKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5S/c1-3-23-17(21)11-10-15(18(22)24-4-2)19-16(20)12-13-25-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,20).
What are the key properties of diethyl 2-(3-phenylsulfanylpropanoylamino)pentanedioate?
diethyl 2-(3-phenylsulfanylpropanoylamino)pentanedioate has a molecular weight of 367.47 g/mol, XLogP of 2.56, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-phenylsulfanylpropanoylamino)pentanedioate is sourced from PubChem (CID 45355295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).