(2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-[(4-methylsulfonyloxyphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid

C21H25NO7S — CID 25115101

IUPAC(2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-[(4-methylsulfonyloxyphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(OS(C)(=O)=O)cc2)c1)C(=O)O
InChIInChI=1S/C21H25NO7S/c1-4-27-20(21(23)24)13-17-6-5-7-18(12-17)15(2)22-28-14-16-8-10-19(11-9-16)29-30(3,25)26/h5-12,20H,4,13-14H2,1-3H3,(H,23,24)/b22-15+/t20-/m0/s1
InChIKeyKTBRVDGWQNIOAO-QCBCRBAMSA-N
MW435.50 g/mol
LogP3.00
Rot. Bonds11

About (2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-[(4-methylsulfonyloxyphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid

(2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-[(4-methylsulfonyloxyphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid (PubChem CID 25115101) has the molecular formula C21H25NO7S and a molecular weight of 435.50 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-[(4-methylsulfonyloxyphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-[(4-methylsulfonyloxyphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid
PubChem CID25115101
Molecular FormulaC21H25NO7S
Molecular Weight435.50 g/mol
Exact Mass435.14
IUPAC Name(2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-[(4-methylsulfonyloxyphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(OS(C)(=O)=O)cc2)c1)C(=O)O
InChIInChI=1S/C21H25NO7S/c1-4-27-20(21(23)24)13-17-6-5-7-18(12-17)15(2)22-28-14-16-8-10-19(11-9-16)29-30(3,25)26/h5-12,20H,4,13-14H2,1-3H3,(H,23,24)/b22-15+/t20-/m0/s1
InChIKeyKTBRVDGWQNIOAO-QCBCRBAMSA-N
XLogP3.00
TPSA111.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-[(4-methylsulfonyloxyphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-[(4-methylsulfonyloxyphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid (CID 25115101) is (2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-[(4-methylsulfonyloxyphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-[(4-methylsulfonyloxyphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-[(4-methylsulfonyloxyphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid is CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(OS(C)(=O)=O)cc2)c1)C(=O)O.
What is the InChIKey of (2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-[(4-methylsulfonyloxyphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid?
The InChIKey is KTBRVDGWQNIOAO-QCBCRBAMSA-N. The full InChI is InChI=1S/C21H25NO7S/c1-4-27-20(21(23)24)13-17-6-5-7-18(12-17)15(2)22-28-14-16-8-10-19(11-9-16)29-30(3,25)26/h5-12,20H,4,13-14H2,1-3H3,(H,23,24)/b22-15+/t20-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-[(4-methylsulfonyloxyphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid?
(2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-[(4-methylsulfonyloxyphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid has a molecular weight of 435.50 g/mol, XLogP of 3.00, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-[(4-methylsulfonyloxyphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid is sourced from PubChem (CID 25115101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).