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

C12H13N3O3S — CID 16787710

IUPAC3-(1H-imidazol-5-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoic acid
SMILESO=C(Cc1cccs1)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H13N3O3S/c16-11(5-9-2-1-3-19-9)15-10(12(17)18)4-8-6-13-7-14-8/h1-3,6-7,10H,4-5H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyMWHDQCHCYHSBLZ-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.83
Rot. Bonds6

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

3-(1H-imidazol-5-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoic acid (PubChem CID 16787710) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoic acid
PubChem CID16787710
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name3-(1H-imidazol-5-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoic acid
SMILESO=C(Cc1cccs1)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H13N3O3S/c16-11(5-9-2-1-3-19-9)15-10(12(17)18)4-8-6-13-7-14-8/h1-3,6-7,10H,4-5H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyMWHDQCHCYHSBLZ-UHFFFAOYSA-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

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Related Compounds

(4S)-5-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid
CID 50991510
(4S)-5-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]propanoyl]amino]-5-oxopentanoic acid
CID 50991769
Ac-Lys-Arg-His-Arg-DL-Gly(thien-3-yl)-Val-Leu-Arg-OH
CID 134135865
Ac-Lys-Arg-His-Arg-DL-2Thi-Val-Leu-Arg-OH
CID 134151117
N-[2-(1H-imidazol-4-yl)ethyl]-2-(thiophen-2-yl)acetamide
CID 4053681
rac-(4R,6S)-4-(thiophen-2-yl)-1H,4H,5H,6H,7H-imidazo(4,5-c)pyridine-6-carboxylic acid
CID 907836
4-(2-Thienyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 2771119
(4R,6S)-4-thiophen-2-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 135906749
rac-(4R,6S)-4-(thiophen-2-yl)-5-(2,2,2-trifluoroacetyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 165934613
(2R)-3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoic acid
CID 166275529
(3S,6R)-3-(1H-imidazol-5-ylmethyl)-6-(thiophen-2-ylmethyl)piperazine-2,5-dione
CID 638681
(3S,6R)-3-(1H-imidazol-5-ylmethyl)-6-[(5-methylthiophen-2-yl)methyl]piperazine-2,5-dione
CID 638684

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoic acid?
The IUPAC name of 3-(1H-imidazol-5-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoic acid (CID 16787710) is 3-(1H-imidazol-5-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoic acid.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoic acid?
The canonical SMILES for 3-(1H-imidazol-5-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoic acid is O=C(Cc1cccs1)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 3-(1H-imidazol-5-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoic acid?
The InChIKey is MWHDQCHCYHSBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c16-11(5-9-2-1-3-19-9)15-10(12(17)18)4-8-6-13-7-14-8/h1-3,6-7,10H,4-5H2,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 3-(1H-imidazol-5-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoic acid?
3-(1H-imidazol-5-yl)-2-[(2-thiophen-2-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 3-(1H-imidazol-5-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoic acid is sourced from PubChem (CID 16787710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).