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

C16H18N2O3S — CID 119360719

IUPAC(2S)-3-methyl-2-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
SMILESCc1ccccc1-c1nc(C(=O)N[C@H](C(=O)O)C(C)C)cs1
InChIInChI=1S/C16H18N2O3S/c1-9(2)13(16(20)21)18-14(19)12-8-22-15(17-12)11-7-5-4-6-10(11)3/h4-9,13H,1-3H3,(H,18,19)(H,20,21)/t13-/m0/s1
InChIKeyGGBADIQNDSXWOH-ZDUSSCGKSA-N
MW318.40 g/mol
LogP2.96
Rot. Bonds5

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

(2S)-3-methyl-2-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid (PubChem CID 119360719) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
PubChem CID119360719
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name(2S)-3-methyl-2-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
SMILESCc1ccccc1-c1nc(C(=O)N[C@H](C(=O)O)C(C)C)cs1
InChIInChI=1S/C16H18N2O3S/c1-9(2)13(16(20)21)18-14(19)12-8-22-15(17-12)11-7-5-4-6-10(11)3/h4-9,13H,1-3H3,(H,18,19)(H,20,21)/t13-/m0/s1
InChIKeyGGBADIQNDSXWOH-ZDUSSCGKSA-N
XLogP2.96
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-3-methyl-2-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-4-phenylbutanoic acid
CID 71240060
N-[2-(methylamino)propyl]-2-(2-methylphenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120830156
(2R)-3-methyl-2-[(2-pyrazin-2-yl-1,3-thiazole-4-carbonyl)amino]butanoic acid
CID 119369567
N-(2-amino-1-cyclopropylethyl)-2-(2-methylphenyl)-1,3-thiazole-4-carboxamide
CID 119616438
(2R)-3-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 119369388
3-(2,3-dichlorophenyl)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71240043
N-[2-(methylamino)ethyl]-2-(2-methylphenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119503151
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-methylphenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119608056
(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid
CID 2393671
3-methyl-2-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]butanoic acid
CID 119170390
6-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
CID 119219951
3-methyl-2-[[2-(3-methylbutanoylamino)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 82033281

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid (CID 119360719) is (2S)-3-methyl-2-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid is Cc1ccccc1-c1nc(C(=O)N[C@H](C(=O)O)C(C)C)cs1.
What is the InChIKey of (2S)-3-methyl-2-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid?
The InChIKey is GGBADIQNDSXWOH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-9(2)13(16(20)21)18-14(19)12-8-22-15(17-12)11-7-5-4-6-10(11)3/h4-9,13H,1-3H3,(H,18,19)(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid?
(2S)-3-methyl-2-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid has a molecular weight of 318.40 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119360719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).