(2S)-3-(1H-imidazol-5-yl)-2-[(4-methylphenyl)sulfonyl-prop-2-enoxycarbonylamino]propanoic acid

C17H19N3O6S — CID 156821859

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-[(4-methylphenyl)sulfonyl-prop-2-enoxycarbonylamino]propanoic acid
SMILESC=CCOC(=O)N([C@@H](Cc1cnc[nH]1)C(=O)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H19N3O6S/c1-3-8-26-17(23)20(15(16(21)22)9-13-10-18-11-19-13)27(24,25)14-6-4-12(2)5-7-14/h3-7,10-11,15H,1,8-9H2,2H3,(H,18,19)(H,21,22)/t15-/m0/s1
InChIKeyABSSWAINJXVIFC-HNNXBMFYSA-N
MW393.42 g/mol
LogP1.73
Rot. Bonds8

About (2S)-3-(1H-imidazol-5-yl)-2-[(4-methylphenyl)sulfonyl-prop-2-enoxycarbonylamino]propanoic acid

(2S)-3-(1H-imidazol-5-yl)-2-[(4-methylphenyl)sulfonyl-prop-2-enoxycarbonylamino]propanoic acid (PubChem CID 156821859) has the molecular formula C17H19N3O6S and a molecular weight of 393.42 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-[(4-methylphenyl)sulfonyl-prop-2-enoxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-[(4-methylphenyl)sulfonyl-prop-2-enoxycarbonylamino]propanoic acid
PubChem CID156821859
Molecular FormulaC17H19N3O6S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-[(4-methylphenyl)sulfonyl-prop-2-enoxycarbonylamino]propanoic acid
SMILESC=CCOC(=O)N([C@@H](Cc1cnc[nH]1)C(=O)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H19N3O6S/c1-3-8-26-17(23)20(15(16(21)22)9-13-10-18-11-19-13)27(24,25)14-6-4-12(2)5-7-14/h3-7,10-11,15H,1,8-9H2,2H3,(H,18,19)(H,21,22)/t15-/m0/s1
InChIKeyABSSWAINJXVIFC-HNNXBMFYSA-N
XLogP1.73
TPSA129.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 175302449
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 156821846
(2S)-2-[[(2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoyl]-(4-methylphenyl)sulfonylamino]-6-(2-methylpropylamino)hexanoic acid
CID 91237928
(2S)-3-(1H-imidazol-5-yl)-2-[methyl-[3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 90857792
(2S)-2-[acetyl(amino)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 173270920
2-[fluoro(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 88514464
benzyl 2-[[(2S)-2-[butoxycarbonyl-(4-methoxyphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetate
CID 139728374
methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enoxycarbonylamino)propanoate
CID 107876519
(2S)-3-(1H-imidazol-5-yl)-2-[methyl(2-oxopropanoyl)amino]propanoic acid
CID 66780464
methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enylsulfonylamino)propanoate
CID 107876590
2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124499
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124498

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[(4-methylphenyl)sulfonyl-prop-2-enoxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[(4-methylphenyl)sulfonyl-prop-2-enoxycarbonylamino]propanoic acid (CID 156821859) is (2S)-3-(1H-imidazol-5-yl)-2-[(4-methylphenyl)sulfonyl-prop-2-enoxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-[(4-methylphenyl)sulfonyl-prop-2-enoxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-[(4-methylphenyl)sulfonyl-prop-2-enoxycarbonylamino]propanoic acid is C=CCOC(=O)N([C@@H](Cc1cnc[nH]1)C(=O)O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-[(4-methylphenyl)sulfonyl-prop-2-enoxycarbonylamino]propanoic acid?
The InChIKey is ABSSWAINJXVIFC-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19N3O6S/c1-3-8-26-17(23)20(15(16(21)22)9-13-10-18-11-19-13)27(24,25)14-6-4-12(2)5-7-14/h3-7,10-11,15H,1,8-9H2,2H3,(H,18,19)(H,21,22)/t15-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-[(4-methylphenyl)sulfonyl-prop-2-enoxycarbonylamino]propanoic acid?
(2S)-3-(1H-imidazol-5-yl)-2-[(4-methylphenyl)sulfonyl-prop-2-enoxycarbonylamino]propanoic acid has a molecular weight of 393.42 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-[(4-methylphenyl)sulfonyl-prop-2-enoxycarbonylamino]propanoic acid is sourced from PubChem (CID 156821859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).