methyl (2R)-2-[(S)-acetamido-(4-methoxyphenyl)methyl]-3-oxobutanoate

C15H19NO5 — CID 102207453

IUPACmethyl (2R)-2-[(S)-acetamido-(4-methoxyphenyl)methyl]-3-oxobutanoate
SMILESCOC(=O)[C@@H](C(C)=O)[C@H](NC(C)=O)c1ccc(OC)cc1
InChIInChI=1S/C15H19NO5/c1-9(17)13(15(19)21-4)14(16-10(2)18)11-5-7-12(20-3)8-6-11/h5-8,13-14H,1-4H3,(H,16,18)/t13-,14+/m0/s1
InChIKeyCUKIWTNRLONPQL-UONOGXRCSA-N
MW293.32 g/mol
LogP1.25
Rot. Bonds6

About methyl (2R)-2-[(S)-acetamido-(4-methoxyphenyl)methyl]-3-oxobutanoate

methyl (2R)-2-[(S)-acetamido-(4-methoxyphenyl)methyl]-3-oxobutanoate (PubChem CID 102207453) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is methyl (2R)-2-[(S)-acetamido-(4-methoxyphenyl)methyl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(S)-acetamido-(4-methoxyphenyl)methyl]-3-oxobutanoate
PubChem CID102207453
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Namemethyl (2R)-2-[(S)-acetamido-(4-methoxyphenyl)methyl]-3-oxobutanoate
SMILESCOC(=O)[C@@H](C(C)=O)[C@H](NC(C)=O)c1ccc(OC)cc1
InChIInChI=1S/C15H19NO5/c1-9(17)13(15(19)21-4)14(16-10(2)18)11-5-7-12(20-3)8-6-11/h5-8,13-14H,1-4H3,(H,16,18)/t13-,14+/m0/s1
InChIKeyCUKIWTNRLONPQL-UONOGXRCSA-N
XLogP1.25
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(R)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate
CID 23872060
N-[(1R,2S)-2-bromo-2-di(propan-2-yloxy)phosphoryl-1-(4-methoxyphenyl)ethyl]acetamide
CID 11154810
diethyl 2-[(S)-(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]propanedioate
CID 7323007
methyl (2R,3S)-2-acetamido-3-(4-methoxyanilino)-3-(4-methylphenyl)propanoate
CID 102495983
N-[(4-hydroxyphenyl)-(4-methoxyphenyl)methyl]acetamide
CID 3801110
N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 10774699
[4-[(1R)-1-acetamido-2-acetyl-3-oxobutyl]-2-methoxyphenyl] acetate
CID 98082679
methyl 2-bromo-2-(4-methoxyphenyl)acetate
CID 10753737
dimethyl 2,5-bis(4-methoxyphenyl)-3,4-dioxohexanedioate
CID 11165893
CID 88961149
CID 88961149
ethyl 2-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-oxobutanoate
CID 71579305
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(S)-acetamido-(4-methoxyphenyl)methyl]-3-oxobutanoate?
The IUPAC name of methyl (2R)-2-[(S)-acetamido-(4-methoxyphenyl)methyl]-3-oxobutanoate (CID 102207453) is methyl (2R)-2-[(S)-acetamido-(4-methoxyphenyl)methyl]-3-oxobutanoate.
What is the SMILES notation for methyl (2R)-2-[(S)-acetamido-(4-methoxyphenyl)methyl]-3-oxobutanoate?
The canonical SMILES for methyl (2R)-2-[(S)-acetamido-(4-methoxyphenyl)methyl]-3-oxobutanoate is COC(=O)[C@@H](C(C)=O)[C@H](NC(C)=O)c1ccc(OC)cc1.
What is the InChIKey of methyl (2R)-2-[(S)-acetamido-(4-methoxyphenyl)methyl]-3-oxobutanoate?
The InChIKey is CUKIWTNRLONPQL-UONOGXRCSA-N. The full InChI is InChI=1S/C15H19NO5/c1-9(17)13(15(19)21-4)14(16-10(2)18)11-5-7-12(20-3)8-6-11/h5-8,13-14H,1-4H3,(H,16,18)/t13-,14+/m0/s1.
What are the key properties of methyl (2R)-2-[(S)-acetamido-(4-methoxyphenyl)methyl]-3-oxobutanoate?
methyl (2R)-2-[(S)-acetamido-(4-methoxyphenyl)methyl]-3-oxobutanoate has a molecular weight of 293.32 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(S)-acetamido-(4-methoxyphenyl)methyl]-3-oxobutanoate is sourced from PubChem (CID 102207453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).