[(3S)-3-(methylamino)-2-methylsulfonyloxy-4-phenylbutyl] acetate

C14H21NO5S — CID 59965724

IUPAC[(3S)-3-(methylamino)-2-methylsulfonyloxy-4-phenylbutyl] acetate
SMILESCN[C@@H](Cc1ccccc1)C(COC(C)=O)OS(C)(=O)=O
InChIInChI=1S/C14H21NO5S/c1-11(16)19-10-14(20-21(3,17)18)13(15-2)9-12-7-5-4-6-8-12/h4-8,13-15H,9-10H2,1-3H3/t13-,14?/m0/s1
InChIKeyXEQDSJPRVGYMPV-LSLKUGRBSA-N
MW315.39 g/mol
LogP0.73
Rot. Bonds8

About [(3S)-3-(methylamino)-2-methylsulfonyloxy-4-phenylbutyl] acetate

[(3S)-3-(methylamino)-2-methylsulfonyloxy-4-phenylbutyl] acetate (PubChem CID 59965724) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is [(3S)-3-(methylamino)-2-methylsulfonyloxy-4-phenylbutyl] acetate.

Molecular Properties

Compound Name[(3S)-3-(methylamino)-2-methylsulfonyloxy-4-phenylbutyl] acetate
PubChem CID59965724
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name[(3S)-3-(methylamino)-2-methylsulfonyloxy-4-phenylbutyl] acetate
SMILESCN[C@@H](Cc1ccccc1)C(COC(C)=O)OS(C)(=O)=O
InChIInChI=1S/C14H21NO5S/c1-11(16)19-10-14(20-21(3,17)18)13(15-2)9-12-7-5-4-6-8-12/h4-8,13-15H,9-10H2,1-3H3/t13-,14?/m0/s1
InChIKeyXEQDSJPRVGYMPV-LSLKUGRBSA-N
XLogP0.73
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 50.73
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

[(2R,3S)-2-methylsulfonyloxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate
CID 139854753
[2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] acetate
CID 139854739
methyl 2-hydroxy-3-(methylamino)-4-phenylbutanoate
CID 20669273
[(2S)-2-(methylamino)-3-phenylpropyl] carbamate
CID 118340486
[(2R,3R)-2,3-dihydroxy-4-phenylbutyl] acetate
CID 10585224
[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropyl] acetate
CID 42632624
[(2R)-2-amino-3-phenylpropyl] acetate;[(2S)-2-amino-3-phenylpropyl] carbamate
CID 160831000
4-(benzylamino)-3-hydroxy-5-phenylpentan-2-one
CID 18716186
(3-deuterio-2-hydroxy-3-phenylpropyl) acetate
CID 46930895
[(2R)-2-acetamido-3-phenylpropyl] carbamate
CID 138394001
[(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate
CID 10806920
[(2R)-2-(phenylmethoxycarbonylamino)butyl] acetate
CID 10333076

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(methylamino)-2-methylsulfonyloxy-4-phenylbutyl] acetate?
The IUPAC name of [(3S)-3-(methylamino)-2-methylsulfonyloxy-4-phenylbutyl] acetate (CID 59965724) is [(3S)-3-(methylamino)-2-methylsulfonyloxy-4-phenylbutyl] acetate.
What is the SMILES notation for [(3S)-3-(methylamino)-2-methylsulfonyloxy-4-phenylbutyl] acetate?
The canonical SMILES for [(3S)-3-(methylamino)-2-methylsulfonyloxy-4-phenylbutyl] acetate is CN[C@@H](Cc1ccccc1)C(COC(C)=O)OS(C)(=O)=O.
What is the InChIKey of [(3S)-3-(methylamino)-2-methylsulfonyloxy-4-phenylbutyl] acetate?
The InChIKey is XEQDSJPRVGYMPV-LSLKUGRBSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-11(16)19-10-14(20-21(3,17)18)13(15-2)9-12-7-5-4-6-8-12/h4-8,13-15H,9-10H2,1-3H3/t13-,14?/m0/s1.
What are the key properties of [(3S)-3-(methylamino)-2-methylsulfonyloxy-4-phenylbutyl] acetate?
[(3S)-3-(methylamino)-2-methylsulfonyloxy-4-phenylbutyl] acetate has a molecular weight of 315.39 g/mol, XLogP of 0.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(methylamino)-2-methylsulfonyloxy-4-phenylbutyl] acetate is sourced from PubChem (CID 59965724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).