[1-(but-3-enylamino)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]carbamic acid

C18H22N4O5S — CID 121437071

IUPAC[1-(but-3-enylamino)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]carbamic acid
SMILESC=CCCNC(=O)C(Cc1cn(S(=O)(=O)c2ccc(C)cc2)cn1)NC(=O)O
InChIInChI=1S/C18H22N4O5S/c1-3-4-9-19-17(23)16(21-18(24)25)10-14-11-22(12-20-14)28(26,27)15-7-5-13(2)6-8-15/h3,5-8,11-12,16,21H,1,4,9-10H2,2H3,(H,19,23)(H,24,25)
InChIKeyYKGWLCYMCATVDZ-UHFFFAOYSA-N
MW406.46 g/mol
LogP1.30
Rot. Bonds9

About [1-(but-3-enylamino)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]carbamic acid

[1-(but-3-enylamino)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]carbamic acid (PubChem CID 121437071) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is [1-(but-3-enylamino)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-(but-3-enylamino)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]carbamic acid
PubChem CID121437071
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name[1-(but-3-enylamino)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]carbamic acid
SMILESC=CCCNC(=O)C(Cc1cn(S(=O)(=O)c2ccc(C)cc2)cn1)NC(=O)O
InChIInChI=1S/C18H22N4O5S/c1-3-4-9-19-17(23)16(21-18(24)25)10-14-11-22(12-20-14)28(26,27)15-7-5-13(2)6-8-15/h3,5-8,11-12,16,21H,1,4,9-10H2,2H3,(H,19,23)(H,24,25)
InChIKeyYKGWLCYMCATVDZ-UHFFFAOYSA-N
XLogP1.30
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 6455010
(4S)-4-amino-5-[[(1S)-1-carboxy-2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]ethyl]amino]-5-oxopentanoic acid
CID 131712270
methyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate
CID 101354159
methyl 2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate
CID 561723
(2S)-N-[(2S,3S)-1,4-dicyclohexyl-3-hydroxybutan-2-yl]-2-(methylamino)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanamide
CID 57104624
(2S)-2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 155168968
2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 155168971
1-(4-methylphenyl)sulfonylimidazole-4-carboxylic acid
CID 26967023
2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]acetonitrile
CID 70038414
4-[(E)-3-bromoprop-1-enyl]-1-(4-methylphenyl)sulfonylimidazole
CID 100948429
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]butyl]propanamide
CID 23246042
tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 70356372

Frequently Asked Questions

What is the IUPAC name of [1-(but-3-enylamino)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [1-(but-3-enylamino)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]carbamic acid (CID 121437071) is [1-(but-3-enylamino)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [1-(but-3-enylamino)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [1-(but-3-enylamino)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]carbamic acid is C=CCCNC(=O)C(Cc1cn(S(=O)(=O)c2ccc(C)cc2)cn1)NC(=O)O.
What is the InChIKey of [1-(but-3-enylamino)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is YKGWLCYMCATVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-3-4-9-19-17(23)16(21-18(24)25)10-14-11-22(12-20-14)28(26,27)15-7-5-13(2)6-8-15/h3,5-8,11-12,16,21H,1,4,9-10H2,2H3,(H,19,23)(H,24,25).
What are the key properties of [1-(but-3-enylamino)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]carbamic acid?
[1-(but-3-enylamino)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 406.46 g/mol, XLogP of 1.30, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(but-3-enylamino)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 121437071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).