2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetic acid

C18H21N3O5S — CID 10430540

IUPAC2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetic acid
SMILES[H]/N=C(\N)c1ccc(S(=O)(=O)N[C@@H](C)Cc2ccc(OCC(=O)O)cc2)cc1
InChIInChI=1S/C18H21N3O5S/c1-12(10-13-2-6-15(7-3-13)26-11-17(22)23)21-27(24,25)16-8-4-14(5-9-16)18(19)20/h2-9,12,21H,10-11H2,1H3,(H3,19,20)(H,22,23)/t12-/m0/s1
InChIKeyIYFYLWLZDFJFCP-LBPRGKRZSA-N
MW391.45 g/mol
LogP1.34
Rot. Bonds9

About 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetic acid

2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetic acid (PubChem CID 10430540) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetic acid
PubChem CID10430540
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetic acid
SMILES[H]/N=C(\N)c1ccc(S(=O)(=O)N[C@@H](C)Cc2ccc(OCC(=O)O)cc2)cc1
InChIInChI=1S/C18H21N3O5S/c1-12(10-13-2-6-15(7-3-13)26-11-17(22)23)21-27(24,25)16-8-4-14(5-9-16)18(19)20/h2-9,12,21H,10-11H2,1H3,(H3,19,20)(H,22,23)/t12-/m0/s1
InChIKeyIYFYLWLZDFJFCP-LBPRGKRZSA-N
XLogP1.34
TPSA142.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetic acid (CID 10430540) is 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetic acid is [H]/N=C(\N)c1ccc(S(=O)(=O)N[C@@H](C)Cc2ccc(OCC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetic acid?
The InChIKey is IYFYLWLZDFJFCP-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-12(10-13-2-6-15(7-3-13)26-11-17(22)23)21-27(24,25)16-8-4-14(5-9-16)18(19)20/h2-9,12,21H,10-11H2,1H3,(H3,19,20)(H,22,23)/t12-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetic acid?
2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetic acid has a molecular weight of 391.45 g/mol, XLogP of 1.34, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetic acid is sourced from PubChem (CID 10430540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).