[(2S,3R)-3-acetamido-4-acetyloxy-1-methoxybutan-2-yl]-methyl-phenylsulfanium

C16H24NO4S+ — CID 10623541

IUPAC[(2S,3R)-3-acetamido-4-acetyloxy-1-methoxybutan-2-yl]-methyl-phenylsulfanium
SMILESCOC[C@H]([C@@H](COC(C)=O)NC(C)=O)[S+](C)c1ccccc1
InChIInChI=1S/C16H23NO4S/c1-12(18)17-15(10-21-13(2)19)16(11-20-3)22(4)14-8-6-5-7-9-14/h5-9,15-16H,10-11H2,1-4H3/p+1/t15-,16-,22?/m1/s1
InChIKeyUUWYMSBSNFMNIA-AXJGWOQESA-O
MW326.44 g/mol
LogP1.38
Rot. Bonds8

About [(2S,3R)-3-acetamido-4-acetyloxy-1-methoxybutan-2-yl]-methyl-phenylsulfanium

[(2S,3R)-3-acetamido-4-acetyloxy-1-methoxybutan-2-yl]-methyl-phenylsulfanium (PubChem CID 10623541) has the molecular formula C16H24NO4S+ and a molecular weight of 326.44 g/mol. Its IUPAC name is [(2S,3R)-3-acetamido-4-acetyloxy-1-methoxybutan-2-yl]-methyl-phenylsulfanium.

Molecular Properties

Compound Name[(2S,3R)-3-acetamido-4-acetyloxy-1-methoxybutan-2-yl]-methyl-phenylsulfanium
PubChem CID10623541
Molecular FormulaC16H24NO4S+
Molecular Weight326.44 g/mol
Exact Mass326.14
IUPAC Name[(2S,3R)-3-acetamido-4-acetyloxy-1-methoxybutan-2-yl]-methyl-phenylsulfanium
SMILESCOC[C@H]([C@@H](COC(C)=O)NC(C)=O)[S+](C)c1ccccc1
InChIInChI=1S/C16H23NO4S/c1-12(18)17-15(10-21-13(2)19)16(11-20-3)22(4)14-8-6-5-7-9-14/h5-9,15-16H,10-11H2,1-4H3/p+1/t15-,16-,22?/m1/s1
InChIKeyUUWYMSBSNFMNIA-AXJGWOQESA-O
XLogP1.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-acetamido-3-hydroxy-3-phenylpropyl) acetate
CID 117066355
methyl 2-acetamido-3-acetyloxypropanoate
CID 538243
2-acetyloxyethyl-methyl-phenylsulfanium
CID 58426242
(3R)-3-acetamido-N-[(2R)-1-methoxypropan-2-yl]-3-phenylpropanamide
CID 94816352
N-[(2S)-1-methoxy-3-methylbutan-2-yl]acetamide
CID 167034901
N-(1-methoxy-3-methylbutan-2-yl)acetamide
CID 65053654
[(2S,3S)-3-acetyloxy-2-benzamido-3-phenylpropyl] acetate
CID 95560197
[(2S)-2-phenylpropyl] acetate
CID 10261650
[(2R,3R)-2,3-dihydroxy-4-phenylbutyl] acetate
CID 10585224
(3S,4S)-4-acetamido-5-methoxy-3-methylpentanoic acid
CID 97304447
methyl (2R)-2-acetamido-2-phenylacetate
CID 10921683
2-methylpropyl acetate;toluene
CID 19602176

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-acetamido-4-acetyloxy-1-methoxybutan-2-yl]-methyl-phenylsulfanium?
The IUPAC name of [(2S,3R)-3-acetamido-4-acetyloxy-1-methoxybutan-2-yl]-methyl-phenylsulfanium (CID 10623541) is [(2S,3R)-3-acetamido-4-acetyloxy-1-methoxybutan-2-yl]-methyl-phenylsulfanium.
What is the SMILES notation for [(2S,3R)-3-acetamido-4-acetyloxy-1-methoxybutan-2-yl]-methyl-phenylsulfanium?
The canonical SMILES for [(2S,3R)-3-acetamido-4-acetyloxy-1-methoxybutan-2-yl]-methyl-phenylsulfanium is COC[C@H]([C@@H](COC(C)=O)NC(C)=O)[S+](C)c1ccccc1.
What is the InChIKey of [(2S,3R)-3-acetamido-4-acetyloxy-1-methoxybutan-2-yl]-methyl-phenylsulfanium?
The InChIKey is UUWYMSBSNFMNIA-AXJGWOQESA-O. The full InChI is InChI=1S/C16H23NO4S/c1-12(18)17-15(10-21-13(2)19)16(11-20-3)22(4)14-8-6-5-7-9-14/h5-9,15-16H,10-11H2,1-4H3/p+1/t15-,16-,22?/m1/s1.
What are the key properties of [(2S,3R)-3-acetamido-4-acetyloxy-1-methoxybutan-2-yl]-methyl-phenylsulfanium?
[(2S,3R)-3-acetamido-4-acetyloxy-1-methoxybutan-2-yl]-methyl-phenylsulfanium has a molecular weight of 326.44 g/mol, XLogP of 1.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-acetamido-4-acetyloxy-1-methoxybutan-2-yl]-methyl-phenylsulfanium is sourced from PubChem (CID 10623541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).