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

C10H12N4O2S — CID 68809633

IUPAC(2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid
SMILESN[C@@H](Cc1cn(Cc2cncs2)cn1)C(=O)O
InChIInChI=1S/C10H12N4O2S/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)/t9-/m0/s1
InChIKeyJKWKXNAADFROBU-VIFPVBQESA-N
MW252.30 g/mol
LogP0.34
Rot. Bonds5

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

(2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid (PubChem CID 68809633) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is (2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid
PubChem CID68809633
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Name(2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid
SMILESN[C@@H](Cc1cn(Cc2cncs2)cn1)C(=O)O
InChIInChI=1S/C10H12N4O2S/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)/t9-/m0/s1
InChIKeyJKWKXNAADFROBU-VIFPVBQESA-N
XLogP0.34
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;dihydrochloride
CID 68809632
(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
(2S)-2-amino-3-[1-(1H-imidazol-5-ylmethyl)imidazol-4-yl]propanoic acid
CID 118958801
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid (CID 68809633) is (2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid is 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?
The InChIKey is JKWKXNAADFROBU-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12N4O2S/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)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid?
(2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid has a molecular weight of 252.30 g/mol, XLogP of 0.34, 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 is sourced from PubChem (CID 68809633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).