2-[3-[(4-acetamidophenyl)sulfonylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid

C17H21N5O6S — CID 4193013

IUPAC2-[3-[(4-acetamidophenyl)sulfonylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1
InChIInChI=1S/C17H21N5O6S/c1-11(23)21-12-2-4-14(5-3-12)29(27,28)20-7-6-16(24)22-15(17(25)26)8-13-9-18-10-19-13/h2-5,9-10,15,20H,6-8H2,1H3,(H,18,19)(H,21,23)(H,22,24)(H,25,26)
InChIKeyPDRNUEPQTZJJID-UHFFFAOYSA-N
MW423.45 g/mol
LogP-0.15
Rot. Bonds10

About 2-[3-[(4-acetamidophenyl)sulfonylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid

2-[3-[(4-acetamidophenyl)sulfonylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 4193013) has the molecular formula C17H21N5O6S and a molecular weight of 423.45 g/mol. Its IUPAC name is 2-[3-[(4-acetamidophenyl)sulfonylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[3-[(4-acetamidophenyl)sulfonylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID4193013
Molecular FormulaC17H21N5O6S
Molecular Weight423.45 g/mol
Exact Mass423.12
IUPAC Name2-[3-[(4-acetamidophenyl)sulfonylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1
InChIInChI=1S/C17H21N5O6S/c1-11(23)21-12-2-4-14(5-3-12)29(27,28)20-7-6-16(24)22-15(17(25)26)8-13-9-18-10-19-13/h2-5,9-10,15,20H,6-8H2,1H3,(H,18,19)(H,21,23)(H,22,24)(H,25,26)
InChIKeyPDRNUEPQTZJJID-UHFFFAOYSA-N
XLogP-0.15
TPSA170.35 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 5-0.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 10221026
(2R)-2-[3-(ethylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894538
(2S)-2-[3-[[(2S)-2-[(4-fluorophenyl)sulfonylcarbamoylamino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 10951519
(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 163342512
3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid
CID 4073057
3-(1H-imidazol-5-yl)-2-[3-(1-sulfanylethylamino)propanoylamino]propanoic acid
CID 123248896
(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 14308140
3-(1H-imidazol-5-yl)-2-(3-oxobutylcarbamoylamino)propanoic acid
CID 118534669
(2S)-3-(1H-imidazol-5-yl)-2-(phenylcarbamoylamino)propanoic acid
CID 30052227
(2R)-3-(1H-imidazol-5-yl)-2-[2-(methanesulfonamido)ethylcarbamoylamino]propanoic acid
CID 104895018
(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 156779892
(2S)-3-(1H-imidazol-5-yl)-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid
CID 61173859

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-acetamidophenyl)sulfonylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[3-[(4-acetamidophenyl)sulfonylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid (CID 4193013) is 2-[3-[(4-acetamidophenyl)sulfonylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[3-[(4-acetamidophenyl)sulfonylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[3-[(4-acetamidophenyl)sulfonylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid is CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1.
What is the InChIKey of 2-[3-[(4-acetamidophenyl)sulfonylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is PDRNUEPQTZJJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O6S/c1-11(23)21-12-2-4-14(5-3-12)29(27,28)20-7-6-16(24)22-15(17(25)26)8-13-9-18-10-19-13/h2-5,9-10,15,20H,6-8H2,1H3,(H,18,19)(H,21,23)(H,22,24)(H,25,26).
What are the key properties of 2-[3-[(4-acetamidophenyl)sulfonylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[3-[(4-acetamidophenyl)sulfonylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 423.45 g/mol, XLogP of -0.15, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-acetamidophenyl)sulfonylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 4193013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).