(2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid;dihydrochloride

C10H14Cl2N4O2S — CID 68809632

IUPAC(2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1cn(Cc2cncs2)cn1)C(=O)O
InChIInChI=1S/C10H12N4O2S.2ClH/c11-9(10(15)16)1-7-3-14(5-13-7)4-8-2-12-6-17-8;;/h2-3,5-6,9H,1,4,11H2,(H,15,16);2*1H/t9-;;/m0../s1
InChIKeyUAXKDALPEFXXOI-WWPIYYJJSA-N
MW325.22 g/mol
LogP1.19
Rot. Bonds5

About (2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid;dihydrochloride

(2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid;dihydrochloride (PubChem CID 68809632) has the molecular formula C10H14Cl2N4O2S and a molecular weight of 325.22 g/mol. Its IUPAC name is (2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid;dihydrochloride
PubChem CID68809632
Molecular FormulaC10H14Cl2N4O2S
Molecular Weight325.22 g/mol
Exact Mass324.02
IUPAC Name(2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1cn(Cc2cncs2)cn1)C(=O)O
InChIInChI=1S/C10H12N4O2S.2ClH/c11-9(10(15)16)1-7-3-14(5-13-7)4-8-2-12-6-17-8;;/h2-3,5-6,9H,1,4,11H2,(H,15,16);2*1H/t9-;;/m0../s1
InChIKeyUAXKDALPEFXXOI-WWPIYYJJSA-N
XLogP1.19
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.22
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid
CID 59721280
methyl (2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoate
CID 59721315
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate
CID 60030576
methyl (2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate
CID 60030583
(2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid
CID 68809633
(2S)-2-(2-aminoethylamino)-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid
CID 68810850
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid
CID 68811306
(2S)-2-amino-3-(3-thiophen-2-ylimidazol-4-yl)propanoic acid
CID 69076731
methyl (2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate;dihydrochloride
CID 140442615
Tert-butyl carbamate;methyl 3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate
CID 142115156
2-Methyl-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid
CID 145463203
methane;methyl (2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate
CID 157432685

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid;dihydrochloride (CID 68809632) is (2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid;dihydrochloride is Cl.Cl.N[C@@H](Cc1cn(Cc2cncs2)cn1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid;dihydrochloride?
The InChIKey is UAXKDALPEFXXOI-WWPIYYJJSA-N. The full InChI is InChI=1S/C10H12N4O2S.2ClH/c11-9(10(15)16)1-7-3-14(5-13-7)4-8-2-12-6-17-8;;/h2-3,5-6,9H,1,4,11H2,(H,15,16);2*1H/t9-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid;dihydrochloride?
(2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid;dihydrochloride has a molecular weight of 325.22 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid;dihydrochloride is sourced from PubChem (CID 68809632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).