2-(benzenesulfonamido)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid

C20H23N5O6S — CID 18794035

IUPAC2-(benzenesulfonamido)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NCCC(=O)NCC(NS(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C20H23N5O6S/c21-18(22)13-6-8-14(9-7-13)19(27)23-11-10-17(26)24-12-16(20(28)29)25-32(30,31)15-4-2-1-3-5-15/h1-9,16,25H,10-12H2,(H3,21,22)(H,23,27)(H,24,26)(H,28,29)
InChIKeyYTKRYZDSHGERFE-UHFFFAOYSA-N
MW461.50 g/mol
LogP-0.36
Rot. Bonds11

About 2-(benzenesulfonamido)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid

2-(benzenesulfonamido)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid (PubChem CID 18794035) has the molecular formula C20H23N5O6S and a molecular weight of 461.50 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-(benzenesulfonamido)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid
PubChem CID18794035
Molecular FormulaC20H23N5O6S
Molecular Weight461.50 g/mol
Exact Mass461.14
IUPAC Name2-(benzenesulfonamido)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NCCC(=O)NCC(NS(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C20H23N5O6S/c21-18(22)13-6-8-14(9-7-13)19(27)23-11-10-17(26)24-12-16(20(28)29)25-32(30,31)15-4-2-1-3-5-15/h1-9,16,25H,10-12H2,(H3,21,22)(H,23,27)(H,24,26)(H,28,29)
InChIKeyYTKRYZDSHGERFE-UHFFFAOYSA-N
XLogP-0.36
TPSA191.54 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.50
LogP ≤ 5-0.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid
CID 57118342
3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 18794161
[(2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoyl]oxymethyl 2,2-dimethylpropanoate
CID 57080925
(2S)-2-(benzenesulfonamido)-3-[3-[4-(diaminomethylideneamino)butanoylamino]propanoylamino]propanoic acid
CID 10203754
2-(benzenesulfonamido)-3-[3-[4-(diaminomethylideneamino)butanoylamino]propanoylamino]propanoic acid
CID 20579617
2-(benzenesulfonamido)-3-[[6-(4-ethanimidoylphenyl)-6-oxohexanoyl]amino]propanoic acid
CID 54433809
3-[4-(4-carbamimidoylphenoxy)butanoylamino]-2-[(2-methoxyphenyl)sulfonylamino]propanoic acid
CID 18794162
(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
CID 70057701
2-(benzenesulfonamido)-3-[[1-(4-carbamimidoylbenzoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 18794067
2-[[4-(4-carbamimidoylphenoxy)carbonylphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22456314
2-(benzenesulfonamido)-3-[[1-[2-(4-carbamimidoylphenyl)acetyl]piperidine-3-carbonyl]amino]propanoic acid
CID 54137432
(2R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(4-carbamimidoylphenyl)sulfonylamino]-3-phenylpropanamide
CID 71449612

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid?
The IUPAC name of 2-(benzenesulfonamido)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid (CID 18794035) is 2-(benzenesulfonamido)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid.
What is the SMILES notation for 2-(benzenesulfonamido)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid?
The canonical SMILES for 2-(benzenesulfonamido)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid is [H]/N=C(\N)c1ccc(C(=O)NCCC(=O)NCC(NS(=O)(=O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-(benzenesulfonamido)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid?
The InChIKey is YTKRYZDSHGERFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O6S/c21-18(22)13-6-8-14(9-7-13)19(27)23-11-10-17(26)24-12-16(20(28)29)25-32(30,31)15-4-2-1-3-5-15/h1-9,16,25H,10-12H2,(H3,21,22)(H,23,27)(H,24,26)(H,28,29).
What are the key properties of 2-(benzenesulfonamido)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid?
2-(benzenesulfonamido)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid has a molecular weight of 461.50 g/mol, XLogP of -0.36, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid is sourced from PubChem (CID 18794035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).