3-[4-(4-carbamimidoylphenoxy)butanoylamino]-2-[(2-methoxyphenyl)sulfonylamino]propanoic acid

C21H26N4O7S — CID 18794162

IUPAC3-[4-(4-carbamimidoylphenoxy)butanoylamino]-2-[(2-methoxyphenyl)sulfonylamino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(OCCCC(=O)NCC(NS(=O)(=O)c2ccccc2OC)C(=O)O)cc1
InChIInChI=1S/C21H26N4O7S/c1-31-17-5-2-3-6-18(17)33(29,30)25-16(21(27)28)13-24-19(26)7-4-12-32-15-10-8-14(9-11-15)20(22)23/h2-3,5-6,8-11,16,25H,4,7,12-13H2,1H3,(H3,22,23)(H,24,26)(H,27,28)
InChIKeyDIMDOUYPBBDQFC-UHFFFAOYSA-N
MW478.53 g/mol
LogP0.69
Rot. Bonds13

About 3-[4-(4-carbamimidoylphenoxy)butanoylamino]-2-[(2-methoxyphenyl)sulfonylamino]propanoic acid

3-[4-(4-carbamimidoylphenoxy)butanoylamino]-2-[(2-methoxyphenyl)sulfonylamino]propanoic acid (PubChem CID 18794162) has the molecular formula C21H26N4O7S and a molecular weight of 478.53 g/mol. Its IUPAC name is 3-[4-(4-carbamimidoylphenoxy)butanoylamino]-2-[(2-methoxyphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-carbamimidoylphenoxy)butanoylamino]-2-[(2-methoxyphenyl)sulfonylamino]propanoic acid
PubChem CID18794162
Molecular FormulaC21H26N4O7S
Molecular Weight478.53 g/mol
Exact Mass478.15
IUPAC Name3-[4-(4-carbamimidoylphenoxy)butanoylamino]-2-[(2-methoxyphenyl)sulfonylamino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(OCCCC(=O)NCC(NS(=O)(=O)c2ccccc2OC)C(=O)O)cc1
InChIInChI=1S/C21H26N4O7S/c1-31-17-5-2-3-6-18(17)33(29,30)25-16(21(27)28)13-24-19(26)7-4-12-32-15-10-8-14(9-11-15)20(22)23/h2-3,5-6,8-11,16,25H,4,7,12-13H2,1H3,(H3,22,23)(H,24,26)(H,27,28)
InChIKeyDIMDOUYPBBDQFC-UHFFFAOYSA-N
XLogP0.69
TPSA180.90 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 50.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-carbamimidoylphenoxy)butanoylamino]-2-[(2-methoxyphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[4-(4-carbamimidoylphenoxy)butanoylamino]-2-[(2-methoxyphenyl)sulfonylamino]propanoic acid (CID 18794162) is 3-[4-(4-carbamimidoylphenoxy)butanoylamino]-2-[(2-methoxyphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[4-(4-carbamimidoylphenoxy)butanoylamino]-2-[(2-methoxyphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[4-(4-carbamimidoylphenoxy)butanoylamino]-2-[(2-methoxyphenyl)sulfonylamino]propanoic acid is [H]/N=C(\N)c1ccc(OCCCC(=O)NCC(NS(=O)(=O)c2ccccc2OC)C(=O)O)cc1.
What is the InChIKey of 3-[4-(4-carbamimidoylphenoxy)butanoylamino]-2-[(2-methoxyphenyl)sulfonylamino]propanoic acid?
The InChIKey is DIMDOUYPBBDQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O7S/c1-31-17-5-2-3-6-18(17)33(29,30)25-16(21(27)28)13-24-19(26)7-4-12-32-15-10-8-14(9-11-15)20(22)23/h2-3,5-6,8-11,16,25H,4,7,12-13H2,1H3,(H3,22,23)(H,24,26)(H,27,28).
What are the key properties of 3-[4-(4-carbamimidoylphenoxy)butanoylamino]-2-[(2-methoxyphenyl)sulfonylamino]propanoic acid?
3-[4-(4-carbamimidoylphenoxy)butanoylamino]-2-[(2-methoxyphenyl)sulfonylamino]propanoic acid has a molecular weight of 478.53 g/mol, XLogP of 0.69, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-carbamimidoylphenoxy)butanoylamino]-2-[(2-methoxyphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 18794162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).