[(2R,3S)-2-methylsulfonyloxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate

C21H25NO7S — CID 139854753

IUPAC[(2R,3S)-2-methylsulfonyloxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate
SMILESCC(=O)OC[C@H](OS(C)(=O)=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H25NO7S/c1-16(23)27-15-20(29-30(2,25)26)19(13-17-9-5-3-6-10-17)22-21(24)28-14-18-11-7-4-8-12-18/h3-12,19-20H,13-15H2,1-2H3,(H,22,24)/t19-,20-/m0/s1
InChIKeySGWSTZXCKRKODT-PMACEKPBSA-N
MW435.50 g/mol
LogP2.43
Rot. Bonds10

About [(2R,3S)-2-methylsulfonyloxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate

[(2R,3S)-2-methylsulfonyloxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate (PubChem CID 139854753) has the molecular formula C21H25NO7S and a molecular weight of 435.50 g/mol. Its IUPAC name is [(2R,3S)-2-methylsulfonyloxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate.

Molecular Properties

Compound Name[(2R,3S)-2-methylsulfonyloxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate
PubChem CID139854753
Molecular FormulaC21H25NO7S
Molecular Weight435.50 g/mol
Exact Mass435.14
IUPAC Name[(2R,3S)-2-methylsulfonyloxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate
SMILESCC(=O)OC[C@H](OS(C)(=O)=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H25NO7S/c1-16(23)27-15-20(29-30(2,25)26)19(13-17-9-5-3-6-10-17)22-21(24)28-14-18-11-7-4-8-12-18/h3-12,19-20H,13-15H2,1-2H3,(H,22,24)/t19-,20-/m0/s1
InChIKeySGWSTZXCKRKODT-PMACEKPBSA-N
XLogP2.43
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3-(methylamino)-2-methylsulfonyloxy-4-phenylbutyl] acetate
CID 59965724
[(2R)-2-(phenylmethoxycarbonylamino)butyl] acetate
CID 10333076
[2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] acetate
CID 139854739
[(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-(phenylmethoxycarbonylamino)heptyl] acetate
CID 129257693
[(2R,3S)-4-amino-2-methylsulfonyloxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl] 2-chloroacetate
CID 13388557
1-(phenylmethoxycarbonylamino)butyl methanesulfonate
CID 89158440
[(2S,3S)-1-[acetyl(chloro)carbamoyl]oxy-4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] methanesulfonate
CID 88724760
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151
(2R,3S)-2-hydroxy-4-(4-methylsulfonylphenyl)-3-(phenylmethoxycarbonylamino)butanoic acid
CID 22845821
(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450
[(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
CID 11825041
[(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate
CID 139854749

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-methylsulfonyloxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate?
The IUPAC name of [(2R,3S)-2-methylsulfonyloxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate (CID 139854753) is [(2R,3S)-2-methylsulfonyloxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate.
What is the SMILES notation for [(2R,3S)-2-methylsulfonyloxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate?
The canonical SMILES for [(2R,3S)-2-methylsulfonyloxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate is CC(=O)OC[C@H](OS(C)(=O)=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of [(2R,3S)-2-methylsulfonyloxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate?
The InChIKey is SGWSTZXCKRKODT-PMACEKPBSA-N. The full InChI is InChI=1S/C21H25NO7S/c1-16(23)27-15-20(29-30(2,25)26)19(13-17-9-5-3-6-10-17)22-21(24)28-14-18-11-7-4-8-12-18/h3-12,19-20H,13-15H2,1-2H3,(H,22,24)/t19-,20-/m0/s1.
What are the key properties of [(2R,3S)-2-methylsulfonyloxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate?
[(2R,3S)-2-methylsulfonyloxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate has a molecular weight of 435.50 g/mol, XLogP of 2.43, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-methylsulfonyloxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate is sourced from PubChem (CID 139854753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).