methyl 3-[[2-[[(2R)-2-aminopropanoyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride

C15H18ClN3O3S — CID 119313792

IUPACmethyl 3-[[2-[[(2R)-2-aminopropanoyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc(Cc2cnc(NC(=O)[C@@H](C)N)s2)c1.Cl
InChIInChI=1S/C15H17N3O3S.ClH/c1-9(16)13(19)18-15-17-8-12(22-15)7-10-4-3-5-11(6-10)14(20)21-2;/h3-6,8-9H,7,16H2,1-2H3,(H,17,18,19);1H/t9-;/m1./s1
InChIKeyHVHBTINDCAMZCG-SBSPUUFOSA-N
MW355.85 g/mol
LogP2.23
Rot. Bonds5

About methyl 3-[[2-[[(2R)-2-aminopropanoyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride

methyl 3-[[2-[[(2R)-2-aminopropanoyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride (PubChem CID 119313792) has the molecular formula C15H18ClN3O3S and a molecular weight of 355.85 g/mol. Its IUPAC name is methyl 3-[[2-[[(2R)-2-aminopropanoyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[[2-[[(2R)-2-aminopropanoyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride
PubChem CID119313792
Molecular FormulaC15H18ClN3O3S
Molecular Weight355.85 g/mol
Exact Mass355.08
IUPAC Namemethyl 3-[[2-[[(2R)-2-aminopropanoyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc(Cc2cnc(NC(=O)[C@@H](C)N)s2)c1.Cl
InChIInChI=1S/C15H17N3O3S.ClH/c1-9(16)13(19)18-15-17-8-12(22-15)7-10-4-3-5-11(6-10)14(20)21-2;/h3-6,8-9H,7,16H2,1-2H3,(H,17,18,19);1H/t9-;/m1./s1
InChIKeyHVHBTINDCAMZCG-SBSPUUFOSA-N
XLogP2.23
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.85
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-[[(2R)-2-aminopropanoyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[(2R)-2-aminopropanoyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride?
The IUPAC name of methyl 3-[[2-[[(2R)-2-aminopropanoyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride (CID 119313792) is methyl 3-[[2-[[(2R)-2-aminopropanoyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-[[2-[[(2R)-2-aminopropanoyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride?
The canonical SMILES for methyl 3-[[2-[[(2R)-2-aminopropanoyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride is COC(=O)c1cccc(Cc2cnc(NC(=O)[C@@H](C)N)s2)c1.Cl.
What is the InChIKey of methyl 3-[[2-[[(2R)-2-aminopropanoyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride?
The InChIKey is HVHBTINDCAMZCG-SBSPUUFOSA-N. The full InChI is InChI=1S/C15H17N3O3S.ClH/c1-9(16)13(19)18-15-17-8-12(22-15)7-10-4-3-5-11(6-10)14(20)21-2;/h3-6,8-9H,7,16H2,1-2H3,(H,17,18,19);1H/t9-;/m1./s1.
What are the key properties of methyl 3-[[2-[[(2R)-2-aminopropanoyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride?
methyl 3-[[2-[[(2R)-2-aminopropanoyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride has a molecular weight of 355.85 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[(2R)-2-aminopropanoyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride is sourced from PubChem (CID 119313792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).