2-[[4-(4-carbamimidoylphenoxy)carbonylphenyl]sulfonylamino]-3-phenylpropanoic acid

C23H21N3O6S — CID 22456314

IUPAC2-[[4-(4-carbamimidoylphenoxy)carbonylphenyl]sulfonylamino]-3-phenylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(S(=O)(=O)NC(Cc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C23H21N3O6S/c24-21(25)16-6-10-18(11-7-16)32-23(29)17-8-12-19(13-9-17)33(30,31)26-20(22(27)28)14-15-4-2-1-3-5-15/h1-13,20,26H,14H2,(H3,24,25)(H,27,28)
InChIKeyLTEAFPKPGSTSAV-UHFFFAOYSA-N
MW467.50 g/mol
LogP2.16
Rot. Bonds9

About 2-[[4-(4-carbamimidoylphenoxy)carbonylphenyl]sulfonylamino]-3-phenylpropanoic acid

2-[[4-(4-carbamimidoylphenoxy)carbonylphenyl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 22456314) has the molecular formula C23H21N3O6S and a molecular weight of 467.50 g/mol. Its IUPAC name is 2-[[4-(4-carbamimidoylphenoxy)carbonylphenyl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[4-(4-carbamimidoylphenoxy)carbonylphenyl]sulfonylamino]-3-phenylpropanoic acid
PubChem CID22456314
Molecular FormulaC23H21N3O6S
Molecular Weight467.50 g/mol
Exact Mass467.12
IUPAC Name2-[[4-(4-carbamimidoylphenoxy)carbonylphenyl]sulfonylamino]-3-phenylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(S(=O)(=O)NC(Cc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C23H21N3O6S/c24-21(25)16-6-10-18(11-7-16)32-23(29)17-8-12-19(13-9-17)33(30,31)26-20(22(27)28)14-15-4-2-1-3-5-15/h1-13,20,26H,14H2,(H3,24,25)(H,27,28)
InChIKeyLTEAFPKPGSTSAV-UHFFFAOYSA-N
XLogP2.16
TPSA159.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(4-carbamimidoylphenyl)sulfonylamino]-3-phenylpropanamide
CID 71449612
(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 54042088
(4-carbamimidoylphenyl) benzoate;2,2,2-trifluoroacetic acid
CID 167762216
2-(benzenesulfonamido)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid
CID 18794035
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 1190229
acetic acid;methyl 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetate
CID 70047903
(2S)-2-[(2-amino-2-naphthalen-2-ylsulfonylacetyl)amino]-3-(4-carbamimidoylphenyl)propanoic acid
CID 54106409
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 983566
(2R)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 2185120
4-carbamimidoyl-N-(1-oxo-1,3-diphenylpropan-2-yl)benzamide
CID 174325518
(2S)-3-phenyl-2-(1H-pyrazol-4-ylsulfonylamino)propanoic acid
CID 61136519

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-carbamimidoylphenoxy)carbonylphenyl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[4-(4-carbamimidoylphenoxy)carbonylphenyl]sulfonylamino]-3-phenylpropanoic acid (CID 22456314) is 2-[[4-(4-carbamimidoylphenoxy)carbonylphenyl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[4-(4-carbamimidoylphenoxy)carbonylphenyl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[4-(4-carbamimidoylphenoxy)carbonylphenyl]sulfonylamino]-3-phenylpropanoic acid is [H]/N=C(\N)c1ccc(OC(=O)c2ccc(S(=O)(=O)NC(Cc3ccccc3)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[[4-(4-carbamimidoylphenoxy)carbonylphenyl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is LTEAFPKPGSTSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6S/c24-21(25)16-6-10-18(11-7-16)32-23(29)17-8-12-19(13-9-17)33(30,31)26-20(22(27)28)14-15-4-2-1-3-5-15/h1-13,20,26H,14H2,(H3,24,25)(H,27,28).
What are the key properties of 2-[[4-(4-carbamimidoylphenoxy)carbonylphenyl]sulfonylamino]-3-phenylpropanoic acid?
2-[[4-(4-carbamimidoylphenoxy)carbonylphenyl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 467.50 g/mol, XLogP of 2.16, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-carbamimidoylphenoxy)carbonylphenyl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 22456314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).