2-acetamido-3-[3-ethoxy-2-hydroxy-5-(propan-2-yloxycarbonylamino)phenyl]sulfanylpropanoic acid

C17H24N2O7S — CID 101350829

IUPAC2-acetamido-3-[3-ethoxy-2-hydroxy-5-(propan-2-yloxycarbonylamino)phenyl]sulfanylpropanoic acid
SMILESCCOc1cc(NC(=O)OC(C)C)cc(SCC(NC(C)=O)C(=O)O)c1O
InChIInChI=1S/C17H24N2O7S/c1-5-25-13-6-11(19-17(24)26-9(2)3)7-14(15(13)21)27-8-12(16(22)23)18-10(4)20/h6-7,9,12,21H,5,8H2,1-4H3,(H,18,20)(H,19,24)(H,22,23)
InChIKeyIADYDWIVRNJPPZ-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.43
Rot. Bonds9

About 2-acetamido-3-[3-ethoxy-2-hydroxy-5-(propan-2-yloxycarbonylamino)phenyl]sulfanylpropanoic acid

2-acetamido-3-[3-ethoxy-2-hydroxy-5-(propan-2-yloxycarbonylamino)phenyl]sulfanylpropanoic acid (PubChem CID 101350829) has the molecular formula C17H24N2O7S and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-acetamido-3-[3-ethoxy-2-hydroxy-5-(propan-2-yloxycarbonylamino)phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[3-ethoxy-2-hydroxy-5-(propan-2-yloxycarbonylamino)phenyl]sulfanylpropanoic acid
PubChem CID101350829
Molecular FormulaC17H24N2O7S
Molecular Weight400.45 g/mol
Exact Mass400.13
IUPAC Name2-acetamido-3-[3-ethoxy-2-hydroxy-5-(propan-2-yloxycarbonylamino)phenyl]sulfanylpropanoic acid
SMILESCCOc1cc(NC(=O)OC(C)C)cc(SCC(NC(C)=O)C(=O)O)c1O
InChIInChI=1S/C17H24N2O7S/c1-5-25-13-6-11(19-17(24)26-9(2)3)7-14(15(13)21)27-8-12(16(22)23)18-10(4)20/h6-7,9,12,21H,5,8H2,1-4H3,(H,18,20)(H,19,24)(H,22,23)
InChIKeyIADYDWIVRNJPPZ-UHFFFAOYSA-N
XLogP2.43
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[3-ethoxy-2-hydroxy-5-(propan-2-yloxycarbonylamino)phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-[3-ethoxy-2-hydroxy-5-(propan-2-yloxycarbonylamino)phenyl]sulfanylpropanoic acid (CID 101350829) is 2-acetamido-3-[3-ethoxy-2-hydroxy-5-(propan-2-yloxycarbonylamino)phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-[3-ethoxy-2-hydroxy-5-(propan-2-yloxycarbonylamino)phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-[3-ethoxy-2-hydroxy-5-(propan-2-yloxycarbonylamino)phenyl]sulfanylpropanoic acid is CCOc1cc(NC(=O)OC(C)C)cc(SCC(NC(C)=O)C(=O)O)c1O.
What is the InChIKey of 2-acetamido-3-[3-ethoxy-2-hydroxy-5-(propan-2-yloxycarbonylamino)phenyl]sulfanylpropanoic acid?
The InChIKey is IADYDWIVRNJPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O7S/c1-5-25-13-6-11(19-17(24)26-9(2)3)7-14(15(13)21)27-8-12(16(22)23)18-10(4)20/h6-7,9,12,21H,5,8H2,1-4H3,(H,18,20)(H,19,24)(H,22,23).
What are the key properties of 2-acetamido-3-[3-ethoxy-2-hydroxy-5-(propan-2-yloxycarbonylamino)phenyl]sulfanylpropanoic acid?
2-acetamido-3-[3-ethoxy-2-hydroxy-5-(propan-2-yloxycarbonylamino)phenyl]sulfanylpropanoic acid has a molecular weight of 400.45 g/mol, XLogP of 2.43, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[3-ethoxy-2-hydroxy-5-(propan-2-yloxycarbonylamino)phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 101350829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).