methyl (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate

C13H16N4O3S — CID 103863391

IUPACmethyl (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1sc(C)nc1C
InChIInChI=1S/C13H16N4O3S/c1-7-11(21-8(2)16-7)12(18)17-10(13(19)20-3)4-9-5-14-6-15-9/h5-6,10H,4H2,1-3H3,(H,14,15)(H,17,18)/t10-/m0/s1
InChIKeyPNBNDRFJRKLVKS-JTQLQIEISA-N
MW308.36 g/mol
LogP1.00
Rot. Bonds5

About methyl (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate

methyl (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate (PubChem CID 103863391) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
PubChem CID103863391
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Namemethyl (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1sc(C)nc1C
InChIInChI=1S/C13H16N4O3S/c1-7-11(21-8(2)16-7)12(18)17-10(13(19)20-3)4-9-5-14-6-15-9/h5-6,10H,4H2,1-3H3,(H,14,15)(H,17,18)/t10-/m0/s1
InChIKeyPNBNDRFJRKLVKS-JTQLQIEISA-N
XLogP1.00
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate with MolForge

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Related Compounds

[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
CID 19939260
methyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 4678083
methyl (2S)-2-[(2,4-diphenyl-1,3-thiazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 167835828
methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 7020801
methyl (2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylcarbamoylamino)propanoate
CID 107876561
methyl (2S)-2-(dimethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 107876560
methyl 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 550126
methyl (2R)-2-[[2,6-bis(ethenyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 176831214
methyl (2S)-2-[(5-chloropyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 103874668
[3-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,2,4-triazin-6-yl]-methylidyneazanium
CID 176831046
methyl (2S)-2-(tert-butylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 107876554
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 73353617

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of methyl (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate (CID 103863391) is methyl (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate is COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1sc(C)nc1C.
What is the InChIKey of methyl (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is PNBNDRFJRKLVKS-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-7-11(21-8(2)16-7)12(18)17-10(13(19)20-3)4-9-5-14-6-15-9/h5-6,10H,4H2,1-3H3,(H,14,15)(H,17,18)/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate?
methyl (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 308.36 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 103863391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).