2-[[2-(2-benzyl-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid

C19H24N2O4S — CID 20596029

IUPAC2-[[2-(2-benzyl-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(Cc1csc(Cc2ccccc2)n1)C(=O)O)C(=O)O
InChIInChI=1S/C19H24N2O4S/c1-12(2)8-15(18(22)23)21-16(19(24)25)10-14-11-26-17(20-14)9-13-6-4-3-5-7-13/h3-7,11-12,15-16,21H,8-10H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyMPEHJGIZRHQMCZ-UHFFFAOYSA-N
MW376.48 g/mol
LogP2.82
Rot. Bonds10

About 2-[[2-(2-benzyl-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid

2-[[2-(2-benzyl-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid (PubChem CID 20596029) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-[[2-(2-benzyl-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(2-benzyl-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid
PubChem CID20596029
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Name2-[[2-(2-benzyl-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(Cc1csc(Cc2ccccc2)n1)C(=O)O)C(=O)O
InChIInChI=1S/C19H24N2O4S/c1-12(2)8-15(18(22)23)21-16(19(24)25)10-14-11-26-17(20-14)9-13-6-4-3-5-7-13/h3-7,11-12,15-16,21H,8-10H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyMPEHJGIZRHQMCZ-UHFFFAOYSA-N
XLogP2.82
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 23572932
2-[[1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]ethyl]amino]-4-methylpentanoic acid
CID 23573003
2-[[(1S)-2-(2-amino-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid
CID 59100926
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
2-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 119225580
(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
(2S)-2-[[(1S)-1-carboxy-2-(5-phenyl-1,2-oxazol-3-yl)ethyl]amino]-4-methylpentanoic acid
CID 58632916
2-[[1-carboxy-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]amino]-4-phenylbutanoic acid
CID 23572949
N-[2-(4-benzyl-1,3-thiazol-2-yl)ethyl]acetamide
CID 75520278
(2S)-2-[[(1S)-1-carboxy-2-(1-phenylpyrazol-3-yl)ethyl]amino]-4-methylpentanoic acid
CID 58632923
(2S)-2-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylpentanoic acid
CID 119361483

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-benzyl-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-(2-benzyl-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid (CID 20596029) is 2-[[2-(2-benzyl-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-(2-benzyl-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-(2-benzyl-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(Cc1csc(Cc2ccccc2)n1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-(2-benzyl-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid?
The InChIKey is MPEHJGIZRHQMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-12(2)8-15(18(22)23)21-16(19(24)25)10-14-11-26-17(20-14)9-13-6-4-3-5-7-13/h3-7,11-12,15-16,21H,8-10H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-[[2-(2-benzyl-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid?
2-[[2-(2-benzyl-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid has a molecular weight of 376.48 g/mol, XLogP of 2.82, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-benzyl-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 20596029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).