methyl (2S)-2-acetamido-3-(4-acetyloxy-2-propan-2-ylphenyl)propanoate

C17H23NO5 — CID 134878079

IUPACmethyl (2S)-2-acetamido-3-(4-acetyloxy-2-propan-2-ylphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC(C)=O)cc1C(C)C)NC(C)=O
InChIInChI=1S/C17H23NO5/c1-10(2)15-9-14(23-12(4)20)7-6-13(15)8-16(17(21)22-5)18-11(3)19/h6-7,9-10,16H,8H2,1-5H3,(H,18,19)/t16-/m0/s1
InChIKeyYDFJMMOILFXNMZ-INIZCTEOSA-N
MW321.37 g/mol
LogP1.96
Rot. Bonds6

About methyl (2S)-2-acetamido-3-(4-acetyloxy-2-propan-2-ylphenyl)propanoate

methyl (2S)-2-acetamido-3-(4-acetyloxy-2-propan-2-ylphenyl)propanoate (PubChem CID 134878079) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-3-(4-acetyloxy-2-propan-2-ylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-3-(4-acetyloxy-2-propan-2-ylphenyl)propanoate
PubChem CID134878079
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Namemethyl (2S)-2-acetamido-3-(4-acetyloxy-2-propan-2-ylphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC(C)=O)cc1C(C)C)NC(C)=O
InChIInChI=1S/C17H23NO5/c1-10(2)15-9-14(23-12(4)20)7-6-13(15)8-16(17(21)22-5)18-11(3)19/h6-7,9-10,16H,8H2,1-5H3,(H,18,19)/t16-/m0/s1
InChIKeyYDFJMMOILFXNMZ-INIZCTEOSA-N
XLogP1.96
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate
CID 11818302
methyl (2S)-2-acetamido-3-(4-acetyloxy-3-ethyl-2-propan-2-ylphenyl)propanoate
CID 134878184
methyl (2S)-2-acetamido-3-(2,4-difluorophenyl)propanoate
CID 54100440
methyl (2S)-2-acetamido-3-(4-hydroxy-2-methylphenyl)propanoate
CID 57148756
methyl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-acetyloxyphenyl)propanoate
CID 102368941
methyl (2S)-2-acetamido-3-(4-acetyloxy-3-ethyl-2-methylphenyl)propanoate
CID 134878182
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
methyl (2R)-2-acetamido-3-(3-acetyloxy-4-methoxyphenyl)propanoate
CID 11565804
methyl 2-acetamido-3-(4-propan-2-yloxyanilino)propanoate
CID 103236649
methyl 2-acetamido-3-(1,3-benzodioxol-5-yl)propanoate
CID 10879983
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
methyl 2-acetamido-3-(5-methylfuran-2-yl)propanoate
CID 139762783

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-3-(4-acetyloxy-2-propan-2-ylphenyl)propanoate?
The IUPAC name of methyl (2S)-2-acetamido-3-(4-acetyloxy-2-propan-2-ylphenyl)propanoate (CID 134878079) is methyl (2S)-2-acetamido-3-(4-acetyloxy-2-propan-2-ylphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-3-(4-acetyloxy-2-propan-2-ylphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-acetamido-3-(4-acetyloxy-2-propan-2-ylphenyl)propanoate is COC(=O)[C@H](Cc1ccc(OC(C)=O)cc1C(C)C)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-3-(4-acetyloxy-2-propan-2-ylphenyl)propanoate?
The InChIKey is YDFJMMOILFXNMZ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H23NO5/c1-10(2)15-9-14(23-12(4)20)7-6-13(15)8-16(17(21)22-5)18-11(3)19/h6-7,9-10,16H,8H2,1-5H3,(H,18,19)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-3-(4-acetyloxy-2-propan-2-ylphenyl)propanoate?
methyl (2S)-2-acetamido-3-(4-acetyloxy-2-propan-2-ylphenyl)propanoate has a molecular weight of 321.37 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-3-(4-acetyloxy-2-propan-2-ylphenyl)propanoate is sourced from PubChem (CID 134878079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).