propan-2-yl 3-(acetamidomethyl)-4-(4-methylsulfonyloxyphenyl)butanoate

C17H25NO6S — CID 87297010

IUPACpropan-2-yl 3-(acetamidomethyl)-4-(4-methylsulfonyloxyphenyl)butanoate
SMILESCC(=O)NCC(CC(=O)OC(C)C)Cc1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C17H25NO6S/c1-12(2)23-17(20)10-15(11-18-13(3)19)9-14-5-7-16(8-6-14)24-25(4,21)22/h5-8,12,15H,9-11H2,1-4H3,(H,18,19)
InChIKeyBQHKZEBZVHCKHA-UHFFFAOYSA-N
MW371.46 g/mol
LogP1.66
Rot. Bonds9

About propan-2-yl 3-(acetamidomethyl)-4-(4-methylsulfonyloxyphenyl)butanoate

propan-2-yl 3-(acetamidomethyl)-4-(4-methylsulfonyloxyphenyl)butanoate (PubChem CID 87297010) has the molecular formula C17H25NO6S and a molecular weight of 371.46 g/mol. Its IUPAC name is propan-2-yl 3-(acetamidomethyl)-4-(4-methylsulfonyloxyphenyl)butanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(acetamidomethyl)-4-(4-methylsulfonyloxyphenyl)butanoate
PubChem CID87297010
Molecular FormulaC17H25NO6S
Molecular Weight371.46 g/mol
Exact Mass371.14
IUPAC Namepropan-2-yl 3-(acetamidomethyl)-4-(4-methylsulfonyloxyphenyl)butanoate
SMILESCC(=O)NCC(CC(=O)OC(C)C)Cc1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C17H25NO6S/c1-12(2)23-17(20)10-15(11-18-13(3)19)9-14-5-7-16(8-6-14)24-25(4,21)22/h5-8,12,15H,9-11H2,1-4H3,(H,18,19)
InChIKeyBQHKZEBZVHCKHA-UHFFFAOYSA-N
XLogP1.66
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-[(4-methylsulfonyloxyphenyl)methyl]-4-(phenylmethoxycarbonylamino)butanoate
CID 87296950
benzyl 3-(acetamidomethyl)-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate
CID 87297453
[4-[(2S)-2-bromo-2-hydroxyethyl]phenyl] methanesulfonate
CID 87845434
N-[2-(hydroxymethyl)-3-(4-methylphenyl)propyl]acetamide
CID 82350206
propan-2-yl 2-acetamido-2-(4-methylsulfonyloxyphenyl)acetate
CID 23034230
[4-(2-oxopropyl)phenyl] methanesulfonate
CID 117328857
propan-2-yl 4-[4-(benzenesulfonyloxy)phenyl]-3-(benzylamino)butanoate
CID 87297962
benzyl 2-acetamido-3-(4-methylsulfonyloxyphenyl)propanoate
CID 23034384
N-[2-[[4-(dimethylamino)phenyl]methyl]-3-hydroxypropyl]acetamide
CID 82350210
[4-[3-[(4-methoxyphenyl)methoxyamino]-2-methyl-3-oxopropyl]phenyl] methanesulfonate
CID 22943532
N-[2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]propyl]acetamide
CID 82350242
3-acetamido-3-(4-methylsulfonyloxyphenyl)propanoic acid
CID 23034078

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(acetamidomethyl)-4-(4-methylsulfonyloxyphenyl)butanoate?
The IUPAC name of propan-2-yl 3-(acetamidomethyl)-4-(4-methylsulfonyloxyphenyl)butanoate (CID 87297010) is propan-2-yl 3-(acetamidomethyl)-4-(4-methylsulfonyloxyphenyl)butanoate.
What is the SMILES notation for propan-2-yl 3-(acetamidomethyl)-4-(4-methylsulfonyloxyphenyl)butanoate?
The canonical SMILES for propan-2-yl 3-(acetamidomethyl)-4-(4-methylsulfonyloxyphenyl)butanoate is CC(=O)NCC(CC(=O)OC(C)C)Cc1ccc(OS(C)(=O)=O)cc1.
What is the InChIKey of propan-2-yl 3-(acetamidomethyl)-4-(4-methylsulfonyloxyphenyl)butanoate?
The InChIKey is BQHKZEBZVHCKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO6S/c1-12(2)23-17(20)10-15(11-18-13(3)19)9-14-5-7-16(8-6-14)24-25(4,21)22/h5-8,12,15H,9-11H2,1-4H3,(H,18,19).
What are the key properties of propan-2-yl 3-(acetamidomethyl)-4-(4-methylsulfonyloxyphenyl)butanoate?
propan-2-yl 3-(acetamidomethyl)-4-(4-methylsulfonyloxyphenyl)butanoate has a molecular weight of 371.46 g/mol, XLogP of 1.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(acetamidomethyl)-4-(4-methylsulfonyloxyphenyl)butanoate is sourced from PubChem (CID 87297010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).