2-[[[2-(3-methylbutanoylamino)-2-phenylacetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C18H21N3O4S — CID 119244768

IUPAC2-[[[2-(3-methylbutanoylamino)-2-phenylacetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)CC(=O)NC(C(=O)NCc1nc(C(=O)O)cs1)c1ccccc1
InChIInChI=1S/C18H21N3O4S/c1-11(2)8-14(22)21-16(12-6-4-3-5-7-12)17(23)19-9-15-20-13(10-26-15)18(24)25/h3-7,10-11,16H,8-9H2,1-2H3,(H,19,23)(H,21,22)(H,24,25)
InChIKeyNPBMGFGDHWUBMF-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.36
Rot. Bonds8

About 2-[[[2-(3-methylbutanoylamino)-2-phenylacetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[[2-(3-methylbutanoylamino)-2-phenylacetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 119244768) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[[[2-(3-methylbutanoylamino)-2-phenylacetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[2-(3-methylbutanoylamino)-2-phenylacetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID119244768
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name2-[[[2-(3-methylbutanoylamino)-2-phenylacetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)CC(=O)NC(C(=O)NCc1nc(C(=O)O)cs1)c1ccccc1
InChIInChI=1S/C18H21N3O4S/c1-11(2)8-14(22)21-16(12-6-4-3-5-7-12)17(23)19-9-15-20-13(10-26-15)18(24)25/h3-7,10-11,16H,8-9H2,1-2H3,(H,19,23)(H,21,22)(H,24,25)
InChIKeyNPBMGFGDHWUBMF-UHFFFAOYSA-N
XLogP2.36
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[[2-(3-methylbutanoylamino)-2-phenylacetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

2-[(1-phenylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379173
2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379680
2-[(2,3-dimethylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380846
3-methyl-N-[2-[2-(methylamino)ethylamino]-2-oxo-1-phenylethyl]butanamide;hydrochloride
CID 119500815
2-[[2-(carbamoylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380850
2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381665
2-[[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245150
2-[[(4-amino-2-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 80544917
2-[[[2-amino-2-(4-methylphenyl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 106312493
2-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380325
2-[(1-thiophen-2-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381318
2-[[2-(4-methoxyphenyl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 120687741

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(3-methylbutanoylamino)-2-phenylacetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[2-(3-methylbutanoylamino)-2-phenylacetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 119244768) is 2-[[[2-(3-methylbutanoylamino)-2-phenylacetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[2-(3-methylbutanoylamino)-2-phenylacetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[2-(3-methylbutanoylamino)-2-phenylacetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is CC(C)CC(=O)NC(C(=O)NCc1nc(C(=O)O)cs1)c1ccccc1.
What is the InChIKey of 2-[[[2-(3-methylbutanoylamino)-2-phenylacetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is NPBMGFGDHWUBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-11(2)8-14(22)21-16(12-6-4-3-5-7-12)17(23)19-9-15-20-13(10-26-15)18(24)25/h3-7,10-11,16H,8-9H2,1-2H3,(H,19,23)(H,21,22)(H,24,25).
What are the key properties of 2-[[[2-(3-methylbutanoylamino)-2-phenylacetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[[2-(3-methylbutanoylamino)-2-phenylacetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 375.45 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(3-methylbutanoylamino)-2-phenylacetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 119244768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).