(2S)-3-(1H-imidazol-5-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanoic acid

C12H13N3O3S — CID 28777527

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanoic acid
SMILESO=C(Cc1ccsc1)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H13N3O3S/c16-11(3-8-1-2-19-6-8)15-10(12(17)18)4-9-5-13-7-14-9/h1-2,5-7,10H,3-4H2,(H,13,14)(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyWALWYZSCNZVXPG-JTQLQIEISA-N
MW279.32 g/mol
LogP0.83
Rot. Bonds6

About (2S)-3-(1H-imidazol-5-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanoic acid

(2S)-3-(1H-imidazol-5-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanoic acid (PubChem CID 28777527) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanoic acid
PubChem CID28777527
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanoic acid
SMILESO=C(Cc1ccsc1)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H13N3O3S/c16-11(3-8-1-2-19-6-8)15-10(12(17)18)4-9-5-13-7-14-9/h1-2,5-7,10H,3-4H2,(H,13,14)(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyWALWYZSCNZVXPG-JTQLQIEISA-N
XLogP0.83
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-3-(1H-imidazol-5-yl)-2-[(2-thiophen-3-ylacetyl)amino]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

3-(1H-imidazol-5-yl)-2-(thiophen-3-ylmethylcarbamoylamino)propanoic acid
CID 63244544
(2R)-2-[[2-(4-aminophenyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870457
(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 156779892
(2R)-3-(1H-imidazol-5-yl)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 104894251
(2R)-2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894498
(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 14308140
5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-5-oxopentanoic acid
CID 123421350
(2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 175906172
(2R)-3-(1H-imidazol-5-yl)-2-[[2-(propan-2-ylamino)acetyl]amino]propanoic acid
CID 103870385
(2S)-2-[(2-cyanoacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 11379048
(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894253
3-(1H-imidazol-5-yl)-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoic acid
CID 108807700

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanoic acid (CID 28777527) is (2S)-3-(1H-imidazol-5-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanoic acid is O=C(Cc1ccsc1)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanoic acid?
The InChIKey is WALWYZSCNZVXPG-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13N3O3S/c16-11(3-8-1-2-19-6-8)15-10(12(17)18)4-9-5-13-7-14-9/h1-2,5-7,10H,3-4H2,(H,13,14)(H,15,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanoic acid?
(2S)-3-(1H-imidazol-5-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanoic acid has a molecular weight of 279.32 g/mol, XLogP of 0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanoic acid is sourced from PubChem (CID 28777527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).