(2S)-2-(benzenesulfonamido)-2-[[4-(4-carbamimidoylphenoxy)butanoylamino]methyl]butanoic acid

C22H28N4O6S — CID 174370130

IUPAC(2S)-2-(benzenesulfonamido)-2-[[4-(4-carbamimidoylphenoxy)butanoylamino]methyl]butanoic acid
SMILES[H]/N=C(\N)c1ccc(OCCCC(=O)NC[C@](CC)(NS(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C22H28N4O6S/c1-2-22(21(28)29,26-33(30,31)18-7-4-3-5-8-18)15-25-19(27)9-6-14-32-17-12-10-16(11-13-17)20(23)24/h3-5,7-8,10-13,26H,2,6,9,14-15H2,1H3,(H3,23,24)(H,25,27)(H,28,29)/t22-/m0/s1
InChIKeyUSNYIIMTOTXHEX-QFIPXVFZSA-N
MW476.56 g/mol
LogP1.46
Rot. Bonds13

About (2S)-2-(benzenesulfonamido)-2-[[4-(4-carbamimidoylphenoxy)butanoylamino]methyl]butanoic acid

(2S)-2-(benzenesulfonamido)-2-[[4-(4-carbamimidoylphenoxy)butanoylamino]methyl]butanoic acid (PubChem CID 174370130) has the molecular formula C22H28N4O6S and a molecular weight of 476.56 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-2-[[4-(4-carbamimidoylphenoxy)butanoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzenesulfonamido)-2-[[4-(4-carbamimidoylphenoxy)butanoylamino]methyl]butanoic acid
PubChem CID174370130
Molecular FormulaC22H28N4O6S
Molecular Weight476.56 g/mol
Exact Mass476.17
IUPAC Name(2S)-2-(benzenesulfonamido)-2-[[4-(4-carbamimidoylphenoxy)butanoylamino]methyl]butanoic acid
SMILES[H]/N=C(\N)c1ccc(OCCCC(=O)NC[C@](CC)(NS(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C22H28N4O6S/c1-2-22(21(28)29,26-33(30,31)18-7-4-3-5-8-18)15-25-19(27)9-6-14-32-17-12-10-16(11-13-17)20(23)24/h3-5,7-8,10-13,26H,2,6,9,14-15H2,1H3,(H3,23,24)(H,25,27)(H,28,29)/t22-/m0/s1
InChIKeyUSNYIIMTOTXHEX-QFIPXVFZSA-N
XLogP1.46
TPSA171.67 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 51.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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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Related Compounds

ethyl 4-(4-carbamimidoylphenoxy)butanoate
CID 23371394
3-[4-(4-carbamimidoylphenoxy)butanoylamino]-2-[(2-methoxyphenyl)sulfonylamino]propanoic acid
CID 18794162
4-butoxybenzenecarboximidamide
CID 3015454
4-(4-carbamimidoylphenoxy)-N-[8-(diaminomethylideneamino)octyl]butanamide
CID 118151587
4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride
CID 44573593
N-(2-amino-2-ethylbutyl)-4-(4-fluorophenoxy)butanamide
CID 119640920
4-(2-methylsulfonylethoxy)benzenecarboximidamide
CID 61058800
4-octoxybenzenecarboximidamide
CID 3302492
4-(2-tert-butylsulfonylethoxy)benzenecarboximidamide
CID 106725471
N-(2,3-dihydroxy-2-methylpropyl)-4-phenoxybutanamide
CID 66168988
4-[8-(4-carbamimidoylphenoxy)octoxy]benzenecarboximidamide;methane
CID 158584747
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonamido)-2-[[4-(4-carbamimidoylphenoxy)butanoylamino]methyl]butanoic acid?
The IUPAC name of (2S)-2-(benzenesulfonamido)-2-[[4-(4-carbamimidoylphenoxy)butanoylamino]methyl]butanoic acid (CID 174370130) is (2S)-2-(benzenesulfonamido)-2-[[4-(4-carbamimidoylphenoxy)butanoylamino]methyl]butanoic acid.
What is the SMILES notation for (2S)-2-(benzenesulfonamido)-2-[[4-(4-carbamimidoylphenoxy)butanoylamino]methyl]butanoic acid?
The canonical SMILES for (2S)-2-(benzenesulfonamido)-2-[[4-(4-carbamimidoylphenoxy)butanoylamino]methyl]butanoic acid is [H]/N=C(\N)c1ccc(OCCCC(=O)NC[C@](CC)(NS(=O)(=O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-(benzenesulfonamido)-2-[[4-(4-carbamimidoylphenoxy)butanoylamino]methyl]butanoic acid?
The InChIKey is USNYIIMTOTXHEX-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H28N4O6S/c1-2-22(21(28)29,26-33(30,31)18-7-4-3-5-8-18)15-25-19(27)9-6-14-32-17-12-10-16(11-13-17)20(23)24/h3-5,7-8,10-13,26H,2,6,9,14-15H2,1H3,(H3,23,24)(H,25,27)(H,28,29)/t22-/m0/s1.
What are the key properties of (2S)-2-(benzenesulfonamido)-2-[[4-(4-carbamimidoylphenoxy)butanoylamino]methyl]butanoic acid?
(2S)-2-(benzenesulfonamido)-2-[[4-(4-carbamimidoylphenoxy)butanoylamino]methyl]butanoic acid has a molecular weight of 476.56 g/mol, XLogP of 1.46, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzenesulfonamido)-2-[[4-(4-carbamimidoylphenoxy)butanoylamino]methyl]butanoic acid is sourced from PubChem (CID 174370130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).