2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)-methylamino]-3-phenylpropanoic acid

C15H15ClN2O3S — CID 166317439

IUPAC2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)-methylamino]-3-phenylpropanoic acid
SMILESCc1nc(Cl)sc1C(=O)N(C)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H15ClN2O3S/c1-9-12(22-15(16)17-9)13(19)18(2)11(14(20)21)8-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,20,21)
InChIKeyIUBFYSBZAAMCFL-UHFFFAOYSA-N
MW338.82 g/mol
LogP2.87
Rot. Bonds5

About 2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)-methylamino]-3-phenylpropanoic acid

2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)-methylamino]-3-phenylpropanoic acid (PubChem CID 166317439) has the molecular formula C15H15ClN2O3S and a molecular weight of 338.82 g/mol. Its IUPAC name is 2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)-methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)-methylamino]-3-phenylpropanoic acid
PubChem CID166317439
Molecular FormulaC15H15ClN2O3S
Molecular Weight338.82 g/mol
Exact Mass338.05
IUPAC Name2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)-methylamino]-3-phenylpropanoic acid
SMILESCc1nc(Cl)sc1C(=O)N(C)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H15ClN2O3S/c1-9-12(22-15(16)17-9)13(19)18(2)11(14(20)21)8-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,20,21)
InChIKeyIUBFYSBZAAMCFL-UHFFFAOYSA-N
XLogP2.87
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[methyl-(4-methylthiadiazole-5-carbonyl)amino]-3-phenylpropanoic acid
CID 129470279
2-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic acid
CID 154004166
(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoic acid
CID 18663513
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
CID 160513351
CID 160513351
(2S)-2-[chloromethyl(methyl)amino]-3-phenylpropanoic acid
CID 54255696
(2S)-2-[methyl(prop-2-enoyl)amino]-3-phenylpropanoic acid
CID 141058910
N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-N,2-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 68724081
2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)-(pyridin-2-ylmethyl)amino]acetic acid
CID 68715608
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
(2R)-2-[acetyl(chloro)amino]-3-phenylpropanoic acid
CID 142648792

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)-methylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)-methylamino]-3-phenylpropanoic acid (CID 166317439) is 2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)-methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)-methylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)-methylamino]-3-phenylpropanoic acid is Cc1nc(Cl)sc1C(=O)N(C)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)-methylamino]-3-phenylpropanoic acid?
The InChIKey is IUBFYSBZAAMCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3S/c1-9-12(22-15(16)17-9)13(19)18(2)11(14(20)21)8-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,20,21).
What are the key properties of 2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)-methylamino]-3-phenylpropanoic acid?
2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)-methylamino]-3-phenylpropanoic acid has a molecular weight of 338.82 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)-methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 166317439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).