dimethyl (E,2S,7R)-2-benzamido-7-(2-oxopropyl)oct-4-enedioate

C20H25NO6 — CID 59187940

IUPACdimethyl (E,2S,7R)-2-benzamido-7-(2-oxopropyl)oct-4-enedioate
SMILESCOC(=O)[C@H](C/C=C/C[C@H](NC(=O)c1ccccc1)C(=O)OC)CC(C)=O
InChIInChI=1S/C20H25NO6/c1-14(22)13-16(19(24)26-2)11-7-8-12-17(20(25)27-3)21-18(23)15-9-5-4-6-10-15/h4-10,16-17H,11-13H2,1-3H3,(H,21,23)/b8-7+/t16-,17+/m1/s1
InChIKeyYWGJCVXNTNRQKA-PWHGLLLSSA-N
MW375.42 g/mol
LogP2.06
Rot. Bonds10

About dimethyl (E,2S,7R)-2-benzamido-7-(2-oxopropyl)oct-4-enedioate

dimethyl (E,2S,7R)-2-benzamido-7-(2-oxopropyl)oct-4-enedioate (PubChem CID 59187940) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is dimethyl (E,2S,7R)-2-benzamido-7-(2-oxopropyl)oct-4-enedioate.

Molecular Properties

Compound Namedimethyl (E,2S,7R)-2-benzamido-7-(2-oxopropyl)oct-4-enedioate
PubChem CID59187940
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Namedimethyl (E,2S,7R)-2-benzamido-7-(2-oxopropyl)oct-4-enedioate
SMILESCOC(=O)[C@H](C/C=C/C[C@H](NC(=O)c1ccccc1)C(=O)OC)CC(C)=O
InChIInChI=1S/C20H25NO6/c1-14(22)13-16(19(24)26-2)11-7-8-12-17(20(25)27-3)21-18(23)15-9-5-4-6-10-15/h4-10,16-17H,11-13H2,1-3H3,(H,21,23)/b8-7+/t16-,17+/m1/s1
InChIKeyYWGJCVXNTNRQKA-PWHGLLLSSA-N
XLogP2.06
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (E,2S,7R)-2-benzamido-7-(2-oxopropyl)oct-4-enedioate 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

dimethyl (2S,7R)-2-acetamido-7-(2-oxopropyl)oct-4-enedioate;dimethyl (2S,7R)-2-benzamido-7-(2-oxopropyl)oct-4-enedioate;dimethyl (2S,7R)-2-benzamido-7-phenacyloct-4-enedioate;methyl (2S)-2-benzamidopent-4-enoate
CID 159306023
dimethyl (2S,7R)-2-acetamido-7-(2-oxopropyl)oct-4-enedioate;dimethyl (2S)-2-benzamido-7-phenacyloct-4-enedioate;methyl (2S)-2-benzamidopent-4-enoate
CID 159958228
(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
CID 124500287
methyl 2-benzamido-8-tert-butylsulfanyl-7-(tert-butylsulfanylmethyl)oct-4-enoate
CID 70659039
methyl 2-benzamido-4-methylpent-4-enoate
CID 14493675
[(2R)-2-benzamido-3-methoxy-3-oxopropyl] benzoate
CID 86334795
methyl (2S)-2-benzamido-3-phenylmethoxypropanoate
CID 10870709
methyl (2R)-2-benzamido-3-(furan-2-yl)propanoate
CID 14460596
methyl (2S)-2-benzamido-3-(trifluoromethylsulfonyl)propanoate
CID 101227983
methyl (2S,4S)-2,4,5-tribenzamidopentanoate
CID 14566783
methyl (2S)-3-[(2-amino-2-oxoethyl)disulfanyl]-2-benzamidopropanoate
CID 132564669
methyl (2S)-2-benzamido-3-(2,6-dibromophenyl)propanoate
CID 162524147

Frequently Asked Questions

What is the IUPAC name of dimethyl (E,2S,7R)-2-benzamido-7-(2-oxopropyl)oct-4-enedioate?
The IUPAC name of dimethyl (E,2S,7R)-2-benzamido-7-(2-oxopropyl)oct-4-enedioate (CID 59187940) is dimethyl (E,2S,7R)-2-benzamido-7-(2-oxopropyl)oct-4-enedioate.
What is the SMILES notation for dimethyl (E,2S,7R)-2-benzamido-7-(2-oxopropyl)oct-4-enedioate?
The canonical SMILES for dimethyl (E,2S,7R)-2-benzamido-7-(2-oxopropyl)oct-4-enedioate is COC(=O)[C@H](C/C=C/C[C@H](NC(=O)c1ccccc1)C(=O)OC)CC(C)=O.
What is the InChIKey of dimethyl (E,2S,7R)-2-benzamido-7-(2-oxopropyl)oct-4-enedioate?
The InChIKey is YWGJCVXNTNRQKA-PWHGLLLSSA-N. The full InChI is InChI=1S/C20H25NO6/c1-14(22)13-16(19(24)26-2)11-7-8-12-17(20(25)27-3)21-18(23)15-9-5-4-6-10-15/h4-10,16-17H,11-13H2,1-3H3,(H,21,23)/b8-7+/t16-,17+/m1/s1.
What are the key properties of dimethyl (E,2S,7R)-2-benzamido-7-(2-oxopropyl)oct-4-enedioate?
dimethyl (E,2S,7R)-2-benzamido-7-(2-oxopropyl)oct-4-enedioate has a molecular weight of 375.42 g/mol, XLogP of 2.06, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E,2S,7R)-2-benzamido-7-(2-oxopropyl)oct-4-enedioate is sourced from PubChem (CID 59187940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).