methyl 2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate

C11H12N4O3S2 — CID 87579921

IUPACmethyl 2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(NC(=O)[C@@H](N)Cc2cscn2)n1
InChIInChI=1S/C11H12N4O3S2/c1-18-10(17)8-4-20-11(14-8)15-9(16)7(12)2-6-3-19-5-13-6/h3-5,7H,2,12H2,1H3,(H,14,15,16)/t7-/m0/s1
InChIKeyZUPLQFWPROJDEM-ZETCQYMHSA-N
MW312.38 g/mol
LogP0.89
Rot. Bonds5

About methyl 2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate

methyl 2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 87579921) has the molecular formula C11H12N4O3S2 and a molecular weight of 312.38 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID87579921
Molecular FormulaC11H12N4O3S2
Molecular Weight312.38 g/mol
Exact Mass312.04
IUPAC Namemethyl 2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(NC(=O)[C@@H](N)Cc2cscn2)n1
InChIInChI=1S/C11H12N4O3S2/c1-18-10(17)8-4-20-11(14-8)15-9(16)7(12)2-6-3-19-5-13-6/h3-5,7H,2,12H2,1H3,(H,14,15,16)/t7-/m0/s1
InChIKeyZUPLQFWPROJDEM-ZETCQYMHSA-N
XLogP0.89
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

methyl (2S)-2-amino-3-(1,3-thiazol-4-yl)propanoate;dihydrochloride
CID 70073965
2-amino-4,4-dimethyl-1-(1,3-thiazol-4-yl)pentan-3-one
CID 155459923
2-amino-3-(1,3-thiazol-4-yl)-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 135387018
4-[(4-acetyl-1,3-thiazol-2-yl)amino]-3-amino-4-oxobutanoic acid
CID 64896566
ethyl 2-(2-chloropropanoylamino)-1,3-thiazole-4-carboxylate
CID 10515652
methyl 2-(prop-2-enoylamino)-1,3-thiazole-4-carboxylate
CID 153387484
(2S)-2-amino-N-(5-methyl-2-pentan-3-ylpyrazol-3-yl)-3-(1,3-thiazol-4-yl)propanamide;hydrochloride
CID 154886321
2-amino-3-hydroxypropanoic acid;2-amino-3-(1,3-thiazol-4-yl)propanoic acid
CID 68809495
methyl 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-1,3-thiazole-4-carboxylate
CID 113306936
methyl 2-methyl-1,3-thiazole-4-carboxylate
CID 14812829
2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 154892159
methyl 2-[[(3S)-3-(2-aminophenyl)butanoyl]amino]-1,3-thiazole-4-carboxylate
CID 87797720

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate (CID 87579921) is methyl 2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(NC(=O)[C@@H](N)Cc2cscn2)n1.
What is the InChIKey of methyl 2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is ZUPLQFWPROJDEM-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12N4O3S2/c1-18-10(17)8-4-20-11(14-8)15-9(16)7(12)2-6-3-19-5-13-6/h3-5,7H,2,12H2,1H3,(H,14,15,16)/t7-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate?
methyl 2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 312.38 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 87579921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).