(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxobutanoic acid

C13H18N2O5S — CID 82813726

IUPAC(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxobutanoic acid
SMILESCc1ncsc1C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-7-10(21-6-14-7)11(17)15-8(12(18)19)5-9(16)20-13(2,3)4/h6,8H,5H2,1-4H3,(H,15,17)(H,18,19)/t8-/m0/s1
InChIKeyLYXCVXOZRIJKQQ-QMMMGPOBSA-N
MW314.36 g/mol
LogP1.37
Rot. Bonds5

About (2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxobutanoic acid

(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxobutanoic acid (PubChem CID 82813726) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is (2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxobutanoic acid
PubChem CID82813726
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxobutanoic acid
SMILESCc1ncsc1C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-7-10(21-6-14-7)11(17)15-8(12(18)19)5-9(16)20-13(2,3)4/h6,8H,5H2,1-4H3,(H,15,17)(H,18,19)/t8-/m0/s1
InChIKeyLYXCVXOZRIJKQQ-QMMMGPOBSA-N
XLogP1.37
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxobutanoic acid with MolForge

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Related Compounds

2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-3-phenylpropanoic acid
CID 18072824
(2S)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]heptanoic acid
CID 97337438
N-(1-hydroxy-4,4-dimethylpentan-3-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 75498491
3-methyl-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]pentanoic acid
CID 18071894
4-methyl-N-[(2-methylpropan-2-yl)oxy]-1,3-thiazole-5-carboxamide
CID 82723283
3-methyl-3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]butanoic acid
CID 64673287
2-methyl-3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 62676725
(2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82813821
3-methyl-2-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]butanoic acid
CID 65215342
3-methyl-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]butanoic acid
CID 81064431
N-(2-amino-2-methylpropyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 81482463
(2S)-2-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841778

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxobutanoic acid (CID 82813726) is (2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxobutanoic acid is Cc1ncsc1C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxobutanoic acid?
The InChIKey is LYXCVXOZRIJKQQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-7-10(21-6-14-7)11(17)15-8(12(18)19)5-9(16)20-13(2,3)4/h6,8H,5H2,1-4H3,(H,15,17)(H,18,19)/t8-/m0/s1.
What are the key properties of (2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxobutanoic acid?
(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxobutanoic acid has a molecular weight of 314.36 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 82813726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).