propan-2-yl (2S)-2-acetamido-3-[3-(benzenesulfonyloxy)phenyl]propanoate

C20H23NO6S — CID 87298097

IUPACpropan-2-yl (2S)-2-acetamido-3-[3-(benzenesulfonyloxy)phenyl]propanoate
SMILESCC(=O)N[C@@H](Cc1cccc(OS(=O)(=O)c2ccccc2)c1)C(=O)OC(C)C
InChIInChI=1S/C20H23NO6S/c1-14(2)26-20(23)19(21-15(3)22)13-16-8-7-9-17(12-16)27-28(24,25)18-10-5-4-6-11-18/h4-12,14,19H,13H2,1-3H3,(H,21,22)/t19-/m0/s1
InChIKeyBLNBDFCXUJEFOT-IBGZPJMESA-N
MW405.47 g/mol
LogP2.45
Rot. Bonds8

About propan-2-yl (2S)-2-acetamido-3-[3-(benzenesulfonyloxy)phenyl]propanoate

propan-2-yl (2S)-2-acetamido-3-[3-(benzenesulfonyloxy)phenyl]propanoate (PubChem CID 87298097) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is propan-2-yl (2S)-2-acetamido-3-[3-(benzenesulfonyloxy)phenyl]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-acetamido-3-[3-(benzenesulfonyloxy)phenyl]propanoate
PubChem CID87298097
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Namepropan-2-yl (2S)-2-acetamido-3-[3-(benzenesulfonyloxy)phenyl]propanoate
SMILESCC(=O)N[C@@H](Cc1cccc(OS(=O)(=O)c2ccccc2)c1)C(=O)OC(C)C
InChIInChI=1S/C20H23NO6S/c1-14(2)26-20(23)19(21-15(3)22)13-16-8-7-9-17(12-16)27-28(24,25)18-10-5-4-6-11-18/h4-12,14,19H,13H2,1-3H3,(H,21,22)/t19-/m0/s1
InChIKeyBLNBDFCXUJEFOT-IBGZPJMESA-N
XLogP2.45
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.45
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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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-acetamido-3-[3-(benzenesulfonyloxy)phenyl]propanoate?
The IUPAC name of propan-2-yl (2S)-2-acetamido-3-[3-(benzenesulfonyloxy)phenyl]propanoate (CID 87298097) is propan-2-yl (2S)-2-acetamido-3-[3-(benzenesulfonyloxy)phenyl]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-acetamido-3-[3-(benzenesulfonyloxy)phenyl]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-acetamido-3-[3-(benzenesulfonyloxy)phenyl]propanoate is CC(=O)N[C@@H](Cc1cccc(OS(=O)(=O)c2ccccc2)c1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-2-acetamido-3-[3-(benzenesulfonyloxy)phenyl]propanoate?
The InChIKey is BLNBDFCXUJEFOT-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23NO6S/c1-14(2)26-20(23)19(21-15(3)22)13-16-8-7-9-17(12-16)27-28(24,25)18-10-5-4-6-11-18/h4-12,14,19H,13H2,1-3H3,(H,21,22)/t19-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-acetamido-3-[3-(benzenesulfonyloxy)phenyl]propanoate?
propan-2-yl (2S)-2-acetamido-3-[3-(benzenesulfonyloxy)phenyl]propanoate has a molecular weight of 405.47 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-acetamido-3-[3-(benzenesulfonyloxy)phenyl]propanoate is sourced from PubChem (CID 87298097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).