2-[[1-carboxy-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]amino]-4-phenylbutanoic acid

C23H24N2O4S — CID 23572949

IUPAC2-[[1-carboxy-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]amino]-4-phenylbutanoic acid
SMILESCc1ccc(-c2nc(CC(NC(CCc3ccccc3)C(=O)O)C(=O)O)cs2)cc1
InChIInChI=1S/C23H24N2O4S/c1-15-7-10-17(11-8-15)21-24-18(14-30-21)13-20(23(28)29)25-19(22(26)27)12-9-16-5-3-2-4-6-16/h2-8,10-11,14,19-20,25H,9,12-13H2,1H3,(H,26,27)(H,28,29)
InChIKeyKSDINMLLZQLVAJ-UHFFFAOYSA-N
MW424.52 g/mol
LogP3.79
Rot. Bonds10

About 2-[[1-carboxy-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]amino]-4-phenylbutanoic acid

2-[[1-carboxy-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]amino]-4-phenylbutanoic acid (PubChem CID 23572949) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is 2-[[1-carboxy-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-[[1-carboxy-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]amino]-4-phenylbutanoic acid
PubChem CID23572949
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name2-[[1-carboxy-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]amino]-4-phenylbutanoic acid
SMILESCc1ccc(-c2nc(CC(NC(CCc3ccccc3)C(=O)O)C(=O)O)cs2)cc1
InChIInChI=1S/C23H24N2O4S/c1-15-7-10-17(11-8-15)21-24-18(14-30-21)13-20(23(28)29)25-19(22(26)27)12-9-16-5-3-2-4-6-16/h2-8,10-11,14,19-20,25H,9,12-13H2,1H3,(H,26,27)(H,28,29)
InChIKeyKSDINMLLZQLVAJ-UHFFFAOYSA-N
XLogP3.79
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-carboxy-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 23572948
(2S)-2-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-3-(2-phenyl-1,3-thiazol-4-yl)propanoic acid
CID 142141679
4-[2-(4-methylphenyl)ethyl]-2-phenyl-1,3-thiazole
CID 155185709
N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-2-phenylacetamide
CID 6467576
(2S)-2-benzyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid
CID 158161586
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
CID 87040272
2-[[2-(2-benzyl-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid
CID 20596029
1-(2-phenyl-1,3-thiazol-4-yl)propan-2-ol
CID 115089425
(2S)-2-[[(2S)-1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl]amino]-4-methylpentanoic acid
CID 58632820
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-phenylacetate
CID 55319347
N-benzyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-phenylacetamide
CID 18209419
4-methyl-N-[3-methyl-1-oxo-1-[(2-phenyl-1,3-thiazol-4-yl)methylamino]butan-2-yl]benzamide
CID 78833218

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]amino]-4-phenylbutanoic acid?
The IUPAC name of 2-[[1-carboxy-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]amino]-4-phenylbutanoic acid (CID 23572949) is 2-[[1-carboxy-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for 2-[[1-carboxy-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for 2-[[1-carboxy-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]amino]-4-phenylbutanoic acid is Cc1ccc(-c2nc(CC(NC(CCc3ccccc3)C(=O)O)C(=O)O)cs2)cc1.
What is the InChIKey of 2-[[1-carboxy-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]amino]-4-phenylbutanoic acid?
The InChIKey is KSDINMLLZQLVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-15-7-10-17(11-8-15)21-24-18(14-30-21)13-20(23(28)29)25-19(22(26)27)12-9-16-5-3-2-4-6-16/h2-8,10-11,14,19-20,25H,9,12-13H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 2-[[1-carboxy-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]amino]-4-phenylbutanoic acid?
2-[[1-carboxy-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]amino]-4-phenylbutanoic acid has a molecular weight of 424.52 g/mol, XLogP of 3.79, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-carboxy-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 23572949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).