4-[(2S)-3-methoxy-2-(methoxycarbonylamino)-2-methyl-3-oxopropyl]benzenesulfonic acid

C13H17NO7S — CID 89039748

IUPAC4-[(2S)-3-methoxy-2-(methoxycarbonylamino)-2-methyl-3-oxopropyl]benzenesulfonic acid
SMILESCOC(=O)N[C@@](C)(Cc1ccc(S(=O)(=O)O)cc1)C(=O)OC
InChIInChI=1S/C13H17NO7S/c1-13(11(15)20-2,14-12(16)21-3)8-9-4-6-10(7-5-9)22(17,18)19/h4-7H,8H2,1-3H3,(H,14,16)(H,17,18,19)/t13-/m0/s1
InChIKeyIZLLZBRPUIPHCP-ZDUSSCGKSA-N
MW331.35 g/mol
LogP0.76
Rot. Bonds5

About 4-[(2S)-3-methoxy-2-(methoxycarbonylamino)-2-methyl-3-oxopropyl]benzenesulfonic acid

4-[(2S)-3-methoxy-2-(methoxycarbonylamino)-2-methyl-3-oxopropyl]benzenesulfonic acid (PubChem CID 89039748) has the molecular formula C13H17NO7S and a molecular weight of 331.35 g/mol. Its IUPAC name is 4-[(2S)-3-methoxy-2-(methoxycarbonylamino)-2-methyl-3-oxopropyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(2S)-3-methoxy-2-(methoxycarbonylamino)-2-methyl-3-oxopropyl]benzenesulfonic acid
PubChem CID89039748
Molecular FormulaC13H17NO7S
Molecular Weight331.35 g/mol
Exact Mass331.07
IUPAC Name4-[(2S)-3-methoxy-2-(methoxycarbonylamino)-2-methyl-3-oxopropyl]benzenesulfonic acid
SMILESCOC(=O)N[C@@](C)(Cc1ccc(S(=O)(=O)O)cc1)C(=O)OC
InChIInChI=1S/C13H17NO7S/c1-13(11(15)20-2,14-12(16)21-3)8-9-4-6-10(7-5-9)22(17,18)19/h4-7H,8H2,1-3H3,(H,14,16)(H,17,18,19)/t13-/m0/s1
InChIKeyIZLLZBRPUIPHCP-ZDUSSCGKSA-N
XLogP0.76
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-methoxy-2-(methoxycarbonylamino)-2-methyl-3-oxopropyl]benzenesulfonic acid?
The IUPAC name of 4-[(2S)-3-methoxy-2-(methoxycarbonylamino)-2-methyl-3-oxopropyl]benzenesulfonic acid (CID 89039748) is 4-[(2S)-3-methoxy-2-(methoxycarbonylamino)-2-methyl-3-oxopropyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(2S)-3-methoxy-2-(methoxycarbonylamino)-2-methyl-3-oxopropyl]benzenesulfonic acid?
The canonical SMILES for 4-[(2S)-3-methoxy-2-(methoxycarbonylamino)-2-methyl-3-oxopropyl]benzenesulfonic acid is COC(=O)N[C@@](C)(Cc1ccc(S(=O)(=O)O)cc1)C(=O)OC.
What is the InChIKey of 4-[(2S)-3-methoxy-2-(methoxycarbonylamino)-2-methyl-3-oxopropyl]benzenesulfonic acid?
The InChIKey is IZLLZBRPUIPHCP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17NO7S/c1-13(11(15)20-2,14-12(16)21-3)8-9-4-6-10(7-5-9)22(17,18)19/h4-7H,8H2,1-3H3,(H,14,16)(H,17,18,19)/t13-/m0/s1.
What are the key properties of 4-[(2S)-3-methoxy-2-(methoxycarbonylamino)-2-methyl-3-oxopropyl]benzenesulfonic acid?
4-[(2S)-3-methoxy-2-(methoxycarbonylamino)-2-methyl-3-oxopropyl]benzenesulfonic acid has a molecular weight of 331.35 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-methoxy-2-(methoxycarbonylamino)-2-methyl-3-oxopropyl]benzenesulfonic acid is sourced from PubChem (CID 89039748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).