2-[[2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoic acid

C18H22N2O4S — CID 84556759

IUPAC2-[[2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)c1csc(Cc2ccc(OC)cc2)n1)C(=O)O
InChIInChI=1S/C18H22N2O4S/c1-4-11(2)16(18(22)23)20-17(21)14-10-25-15(19-14)9-12-5-7-13(24-3)8-6-12/h5-8,10-11,16H,4,9H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyIPJLYEJUCNWUBJ-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.97
Rot. Bonds8

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

2-[[2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoic acid (PubChem CID 84556759) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 2-[[2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoic acid
PubChem CID84556759
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name2-[[2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)c1csc(Cc2ccc(OC)cc2)n1)C(=O)O
InChIInChI=1S/C18H22N2O4S/c1-4-11(2)16(18(22)23)20-17(21)14-10-25-15(19-14)9-12-5-7-13(24-3)8-6-12/h5-8,10-11,16H,4,9H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyIPJLYEJUCNWUBJ-UHFFFAOYSA-N
XLogP2.97
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 84556753
(2R)-2-[[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 120526918
2-benzyl-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 38766578
2-[(4-methoxyphenyl)methyl]-N-(2,4,4-trimethylpentan-2-yl)-1,3-thiazole-4-carboxamide
CID 84556750
3-methyl-2-[[2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 84555879
methyl (2S,3S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate;hydrochloride
CID 119748437
N-(2-hydroxyphenyl)-2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 84554690
(2S,3S)-2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylpentanoic acid
CID 119194046
N-[(2S)-1-aminopropan-2-yl]-2-benzyl-1,3-thiazole-4-carboxamide
CID 120508270
(2S,3S)-2-[[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]amino]-3-methylpentanoic acid
CID 120517390
2-(aminomethyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 81363190
N-(5-chloro-2-methylphenyl)-2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 84554668

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoic acid (CID 84556759) is 2-[[2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)c1csc(Cc2ccc(OC)cc2)n1)C(=O)O.
What is the InChIKey of 2-[[2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoic acid?
The InChIKey is IPJLYEJUCNWUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-4-11(2)16(18(22)23)20-17(21)14-10-25-15(19-14)9-12-5-7-13(24-3)8-6-12/h5-8,10-11,16H,4,9H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 2-[[2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoic acid?
2-[[2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoic acid has a molecular weight of 362.45 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 84556759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).