(2S)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C18H23N3O6S — CID 6455010

IUPAC(2S)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)n2cnc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c2)cc1
InChIInChI=1S/C18H23N3O6S/c1-12-5-7-14(8-6-12)28(25,26)21-10-13(19-11-21)9-15(16(22)23)20-17(24)27-18(2,3)4/h5-8,10-11,15H,9H2,1-4H3,(H,20,24)(H,22,23)/t15-/m0/s1
InChIKeyDCLJSEPKYJSEHW-HNNXBMFYSA-N
MW409.46 g/mol
LogP1.95
Rot. Bonds6

About (2S)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 6455010) has the molecular formula C18H23N3O6S and a molecular weight of 409.46 g/mol. Its IUPAC name is (2S)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID6455010
Molecular FormulaC18H23N3O6S
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC Name(2S)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)n2cnc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c2)cc1
InChIInChI=1S/C18H23N3O6S/c1-12-5-7-14(8-6-12)28(25,26)21-10-13(19-11-21)9-15(16(22)23)20-17(24)27-18(2,3)4/h5-8,10-11,15H,9H2,1-4H3,(H,20,24)(H,22,23)/t15-/m0/s1
InChIKeyDCLJSEPKYJSEHW-HNNXBMFYSA-N
XLogP1.95
TPSA127.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid
CID 7019673
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylimidazol-4-yl)propanoic acid
CID 177474568
methyl 2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate
CID 561723
(2R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 131717762
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740
(2S)-3-[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 135261119
(2S)-3-(2-carbamoylimidazo[1,2-a]pyrazin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 146313821
3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 3367519
(2R)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010585
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate
CID 118017216
(2R)-3-(2,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 73013229

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 6455010) is (2S)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is Cc1ccc(S(=O)(=O)n2cnc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c2)cc1.
What is the InChIKey of (2S)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is DCLJSEPKYJSEHW-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N3O6S/c1-12-5-7-14(8-6-12)28(25,26)21-10-13(19-11-21)9-15(16(22)23)20-17(24)27-18(2,3)4/h5-8,10-11,15H,9H2,1-4H3,(H,20,24)(H,22,23)/t15-/m0/s1.
What are the key properties of (2S)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 409.46 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 6455010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).