(2R)-3-(1H-imidazol-5-yl)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid

C12H14N4O3S — CID 104894251

IUPAC(2R)-3-(1H-imidazol-5-yl)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
SMILESCc1nc(CC(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)cs1
InChIInChI=1S/C12H14N4O3S/c1-7-15-9(5-20-7)3-11(17)16-10(12(18)19)2-8-4-13-6-14-8/h4-6,10H,2-3H2,1H3,(H,13,14)(H,16,17)(H,18,19)/t10-/m1/s1
InChIKeyJTLBIKITTBLIQC-SNVBAGLBSA-N
MW294.34 g/mol
LogP0.53
Rot. Bonds6

About (2R)-3-(1H-imidazol-5-yl)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid

(2R)-3-(1H-imidazol-5-yl)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid (PubChem CID 104894251) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is (2R)-3-(1H-imidazol-5-yl)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-imidazol-5-yl)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
PubChem CID104894251
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name(2R)-3-(1H-imidazol-5-yl)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
SMILESCc1nc(CC(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)cs1
InChIInChI=1S/C12H14N4O3S/c1-7-15-9(5-20-7)3-11(17)16-10(12(18)19)2-8-4-13-6-14-8/h4-6,10H,2-3H2,1H3,(H,13,14)(H,16,17)(H,18,19)/t10-/m1/s1
InChIKeyJTLBIKITTBLIQC-SNVBAGLBSA-N
XLogP0.53
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894498
(2S)-3-(1H-imidazol-5-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanoic acid
CID 28777527
(2S)-4-hydroxy-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]butanoic acid
CID 107822577
2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
CID 43630580
(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 156779892
(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894253
(2R)-3-(1H-imidazol-5-yl)-2-[[2-(propan-2-ylamino)acetyl]amino]propanoic acid
CID 103870385
(2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 66377482
(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 14308140
(2R)-2-[[2-(4-aminophenyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870457
(2R)-2-[(2-ethoxyacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 28777519
3-(1H-imidazol-5-yl)-2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]propanoic acid
CID 107864180

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-imidazol-5-yl)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid?
The IUPAC name of (2R)-3-(1H-imidazol-5-yl)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid (CID 104894251) is (2R)-3-(1H-imidazol-5-yl)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-(1H-imidazol-5-yl)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-(1H-imidazol-5-yl)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid is Cc1nc(CC(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)cs1.
What is the InChIKey of (2R)-3-(1H-imidazol-5-yl)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid?
The InChIKey is JTLBIKITTBLIQC-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-7-15-9(5-20-7)3-11(17)16-10(12(18)19)2-8-4-13-6-14-8/h4-6,10H,2-3H2,1H3,(H,13,14)(H,16,17)(H,18,19)/t10-/m1/s1.
What are the key properties of (2R)-3-(1H-imidazol-5-yl)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid?
(2R)-3-(1H-imidazol-5-yl)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid has a molecular weight of 294.34 g/mol, XLogP of 0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-imidazol-5-yl)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 104894251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).