2-methyl-3-[methyl-[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid

C17H20N2O3S — CID 120524228

IUPAC2-methyl-3-[methyl-[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
SMILESCc1ccc(Cc2nc(C(=O)N(C)CC(C)C(=O)O)cs2)cc1
InChIInChI=1S/C17H20N2O3S/c1-11-4-6-13(7-5-11)8-15-18-14(10-23-15)16(20)19(3)9-12(2)17(21)22/h4-7,10,12H,8-9H2,1-3H3,(H,21,22)
InChIKeyNHDMRDRXIUKXIT-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.84
Rot. Bonds6

About 2-methyl-3-[methyl-[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid

2-methyl-3-[methyl-[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid (PubChem CID 120524228) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
PubChem CID120524228
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name2-methyl-3-[methyl-[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
SMILESCc1ccc(Cc2nc(C(=O)N(C)CC(C)C(=O)O)cs2)cc1
InChIInChI=1S/C17H20N2O3S/c1-11-4-6-13(7-5-11)8-15-18-14(10-23-15)16(20)19(3)9-12(2)17(21)22/h4-7,10,12H,8-9H2,1-3H3,(H,21,22)
InChIKeyNHDMRDRXIUKXIT-UHFFFAOYSA-N
XLogP2.84
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 120526918
2-benzyl-N,N-bis(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 78863881
2-(2-aminoethyl)-N-methyl-N-[(4-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 66374204
4-[(2-benzyl-1,3-thiazole-4-carbonyl)-methylamino]butanoic acid
CID 119173292
2-(aminomethyl)-N-methyl-N-[1-(4-methylphenyl)propan-2-yl]-1,3-thiazole-4-carboxamide
CID 119795550
5-[[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 120525274
2-methyl-3-[methyl-[4-(2-methyl-1,3-thiazol-4-yl)benzoyl]amino]propanoic acid
CID 122111519
N-[(4-fluorophenyl)methyl]-N-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46474338
2-benzyl-N-[(2-chloro-3-pyridinyl)methyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 70769685
(2S)-3-[benzyl-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylpropanoic acid
CID 97324026
(2S)-2-[(2-benzyl-1,3-thiazole-4-carbonyl)-methylamino]-2-pyridin-3-ylacetic acid
CID 97285509
2-methyl-3-[methyl-(4-phenyl-1,3-thiazole-2-carbonyl)amino]propanoic acid
CID 122111573

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid (CID 120524228) is 2-methyl-3-[methyl-[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid is Cc1ccc(Cc2nc(C(=O)N(C)CC(C)C(=O)O)cs2)cc1.
What is the InChIKey of 2-methyl-3-[methyl-[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The InChIKey is NHDMRDRXIUKXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-11-4-6-13(7-5-11)8-15-18-14(10-23-15)16(20)19(3)9-12(2)17(21)22/h4-7,10,12H,8-9H2,1-3H3,(H,21,22).
What are the key properties of 2-methyl-3-[methyl-[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid?
2-methyl-3-[methyl-[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid has a molecular weight of 332.43 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 120524228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).