(2S)-2-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylpentanoic acid

C18H22N2O3S — CID 119361483

IUPAC(2S)-2-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylpentanoic acid
SMILESCc1nc(Cc2ccccc2)sc1C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C18H22N2O3S/c1-11(2)9-14(18(22)23)20-17(21)16-12(3)19-15(24-16)10-13-7-5-4-6-8-13/h4-8,11,14H,9-10H2,1-3H3,(H,20,21)(H,22,23)/t14-/m0/s1
InChIKeySUVGENAOUMOLCF-AWEZNQCLSA-N
MW346.45 g/mol
LogP3.27
Rot. Bonds7

About (2S)-2-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylpentanoic acid

(2S)-2-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 119361483) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is (2S)-2-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylpentanoic acid
PubChem CID119361483
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name(2S)-2-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylpentanoic acid
SMILESCc1nc(Cc2ccccc2)sc1C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C18H22N2O3S/c1-11(2)9-14(18(22)23)20-17(21)16-12(3)19-15(24-16)10-13-7-5-4-6-8-13/h4-8,11,14H,9-10H2,1-3H3,(H,20,21)(H,22,23)/t14-/m0/s1
InChIKeySUVGENAOUMOLCF-AWEZNQCLSA-N
XLogP3.27
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2R)-4-methyl-2-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]pentanoic acid
CID 119363922
2-benzyl-4-methyl-N-propan-2-yl-1,3-thiazole-5-carboxamide
CID 39084112
2-benzyl-N-butan-2-yl-4-methyl-1,3-thiazole-5-carboxamide
CID 45154156
N-benzhydryl-2-benzyl-4-methyl-1,3-thiazole-5-carboxamide
CID 39084136
4-methyl-2-[(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)amino]pentanoic acid
CID 82032654
2-benzyl-4-methyl-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide
CID 39084160
4-methyl-2-(2-phenylethyl)-N-propan-2-yl-1,3-thiazole-5-carboxamide
CID 110389706
2-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 56919999
N-(1-amino-2,4-dimethylpentan-2-yl)-2-benzyl-4-methyl-1,3-thiazole-5-carboxamide
CID 119597606
ethyl 2-benzyl-4-methyl-1,3-thiazole-5-carboxylate
CID 7454215
2-[[2-(2,6-dichlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-phenylpropanoic acid
CID 75269827
(2S,3S)-2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylpentanoic acid
CID 119194046

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylpentanoic acid (CID 119361483) is (2S)-2-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylpentanoic acid is Cc1nc(Cc2ccccc2)sc1C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is SUVGENAOUMOLCF-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-11(2)9-14(18(22)23)20-17(21)16-12(3)19-15(24-16)10-13-7-5-4-6-8-13/h4-8,11,14H,9-10H2,1-3H3,(H,20,21)(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-2-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylpentanoic acid?
(2S)-2-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 346.45 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 119361483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).