(2R)-3-(1H-imidazol-5-yl)-2-(thiane-2-carbonylamino)propanoic acid

C12H17N3O3S — CID 104894315

IUPAC(2R)-3-(1H-imidazol-5-yl)-2-(thiane-2-carbonylamino)propanoic acid
SMILESO=C(N[C@H](Cc1cnc[nH]1)C(=O)O)C1CCCCS1
InChIInChI=1S/C12H17N3O3S/c16-11(10-3-1-2-4-19-10)15-9(12(17)18)5-8-6-13-7-14-8/h6-7,9-10H,1-5H2,(H,13,14)(H,15,16)(H,17,18)/t9-,10?/m1/s1
InChIKeyIJEWIHZKDMAQNI-YHMJZVADSA-N
MW283.35 g/mol
LogP0.81
Rot. Bonds5

About (2R)-3-(1H-imidazol-5-yl)-2-(thiane-2-carbonylamino)propanoic acid

(2R)-3-(1H-imidazol-5-yl)-2-(thiane-2-carbonylamino)propanoic acid (PubChem CID 104894315) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is (2R)-3-(1H-imidazol-5-yl)-2-(thiane-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-imidazol-5-yl)-2-(thiane-2-carbonylamino)propanoic acid
PubChem CID104894315
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name(2R)-3-(1H-imidazol-5-yl)-2-(thiane-2-carbonylamino)propanoic acid
SMILESO=C(N[C@H](Cc1cnc[nH]1)C(=O)O)C1CCCCS1
InChIInChI=1S/C12H17N3O3S/c16-11(10-3-1-2-4-19-10)15-9(12(17)18)5-8-6-13-7-14-8/h6-7,9-10H,1-5H2,(H,13,14)(H,15,16)(H,17,18)/t9-,10?/m1/s1
InChIKeyIJEWIHZKDMAQNI-YHMJZVADSA-N
XLogP0.81
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(cycloheptanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 104894167
2-(cyclopropanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 16771913
2-[(3-aminocyclohexanecarbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 76985665
3-(1H-imidazol-5-yl)-2-[(2-methylcyclopentanecarbonyl)amino]propanoic acid
CID 114010399
3-(1H-imidazol-5-yl)-2-(piperidine-3-carbonylamino)propanoic acid
CID 76895478
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid
CID 7039229
2-[(2-aminocyclohexyl)carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 61408332
(2R)-2-(cyclohexylsulfonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 104894418
2-[(2-cyclobutylacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107864176
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 102094819
3-(1H-imidazol-5-yl)-2-[(3-methylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 107864239
(2S)-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 92860744

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-imidazol-5-yl)-2-(thiane-2-carbonylamino)propanoic acid?
The IUPAC name of (2R)-3-(1H-imidazol-5-yl)-2-(thiane-2-carbonylamino)propanoic acid (CID 104894315) is (2R)-3-(1H-imidazol-5-yl)-2-(thiane-2-carbonylamino)propanoic acid.
What is the SMILES notation for (2R)-3-(1H-imidazol-5-yl)-2-(thiane-2-carbonylamino)propanoic acid?
The canonical SMILES for (2R)-3-(1H-imidazol-5-yl)-2-(thiane-2-carbonylamino)propanoic acid is O=C(N[C@H](Cc1cnc[nH]1)C(=O)O)C1CCCCS1.
What is the InChIKey of (2R)-3-(1H-imidazol-5-yl)-2-(thiane-2-carbonylamino)propanoic acid?
The InChIKey is IJEWIHZKDMAQNI-YHMJZVADSA-N. The full InChI is InChI=1S/C12H17N3O3S/c16-11(10-3-1-2-4-19-10)15-9(12(17)18)5-8-6-13-7-14-8/h6-7,9-10H,1-5H2,(H,13,14)(H,15,16)(H,17,18)/t9-,10?/m1/s1.
What are the key properties of (2R)-3-(1H-imidazol-5-yl)-2-(thiane-2-carbonylamino)propanoic acid?
(2R)-3-(1H-imidazol-5-yl)-2-(thiane-2-carbonylamino)propanoic acid has a molecular weight of 283.35 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-imidazol-5-yl)-2-(thiane-2-carbonylamino)propanoic acid is sourced from PubChem (CID 104894315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).