3-(4-carbamimidoylphenyl)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid

C20H24N4O5S — CID 18386245

IUPAC3-(4-carbamimidoylphenyl)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(CC(NC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C20H24N4O5S/c1-13-3-9-16(10-4-13)30(28,29)24(2)12-18(25)23-17(20(26)27)11-14-5-7-15(8-6-14)19(21)22/h3-10,17H,11-12H2,1-2H3,(H3,21,22)(H,23,25)(H,26,27)
InChIKeyJLGVOUJJCCPJQO-UHFFFAOYSA-N
MW432.50 g/mol
LogP0.71
Rot. Bonds9

About 3-(4-carbamimidoylphenyl)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid

3-(4-carbamimidoylphenyl)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid (PubChem CID 18386245) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is 3-(4-carbamimidoylphenyl)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-carbamimidoylphenyl)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid
PubChem CID18386245
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Name3-(4-carbamimidoylphenyl)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(CC(NC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C20H24N4O5S/c1-13-3-9-16(10-4-13)30(28,29)24(2)12-18(25)23-17(20(26)27)11-14-5-7-15(8-6-14)19(21)22/h3-10,17H,11-12H2,1-2H3,(H3,21,22)(H,23,25)(H,26,27)
InChIKeyJLGVOUJJCCPJQO-UHFFFAOYSA-N
XLogP0.71
TPSA153.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 50.71
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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Related Compounds

(2S)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 20582824
(2S)-3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]phenyl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid
CID 70056033
(2S)-2-[(2-amino-2-naphthalen-2-ylsulfonylacetyl)amino]-3-(4-carbamimidoylphenyl)propanoic acid
CID 54106409
N-(2-hydrazinyl-2-oxoethyl)-N,4-dimethylbenzenesulfonamide
CID 2302661
2-[methyl-(4-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 28633736
2-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoic acid
CID 119223647
(2S)-2-[[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 69493089
2-[methyl-(4-methylphenyl)sulfonylamino]-N-[(R)-(3-methylphenyl)-phenylmethyl]acetamide
CID 125063696
3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-(4-methylphenyl)sulfonylbutanoic acid
CID 19431773
[4-methyl-1-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinyl]-1-oxopentan-2-yl]urea
CID 55350391
N-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 125063865
N-benzyl-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 966803

Frequently Asked Questions

What is the IUPAC name of 3-(4-carbamimidoylphenyl)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid?
The IUPAC name of 3-(4-carbamimidoylphenyl)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid (CID 18386245) is 3-(4-carbamimidoylphenyl)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-carbamimidoylphenyl)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid?
The canonical SMILES for 3-(4-carbamimidoylphenyl)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid is [H]/N=C(\N)c1ccc(CC(NC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)C(=O)O)cc1.
What is the InChIKey of 3-(4-carbamimidoylphenyl)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid?
The InChIKey is JLGVOUJJCCPJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S/c1-13-3-9-16(10-4-13)30(28,29)24(2)12-18(25)23-17(20(26)27)11-14-5-7-15(8-6-14)19(21)22/h3-10,17H,11-12H2,1-2H3,(H3,21,22)(H,23,25)(H,26,27).
What are the key properties of 3-(4-carbamimidoylphenyl)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid?
3-(4-carbamimidoylphenyl)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid has a molecular weight of 432.50 g/mol, XLogP of 0.71, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carbamimidoylphenyl)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid is sourced from PubChem (CID 18386245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).