(2S)-3,3-dimethyl-2-[[2-(5-methylthiophen-2-yl)acetyl]amino]butanoic acid

C13H19NO3S — CID 97324192

IUPAC(2S)-3,3-dimethyl-2-[[2-(5-methylthiophen-2-yl)acetyl]amino]butanoic acid
SMILESCc1ccc(CC(=O)N[C@H](C(=O)O)C(C)(C)C)s1
InChIInChI=1S/C13H19NO3S/c1-8-5-6-9(18-8)7-10(15)14-11(12(16)17)13(2,3)4/h5-6,11H,7H2,1-4H3,(H,14,15)(H,16,17)/t11-/m1/s1
InChIKeyZPGKCOQJCVJAPG-LLVKDONJSA-N
MW269.37 g/mol
LogP2.21
Rot. Bonds4

About (2S)-3,3-dimethyl-2-[[2-(5-methylthiophen-2-yl)acetyl]amino]butanoic acid

(2S)-3,3-dimethyl-2-[[2-(5-methylthiophen-2-yl)acetyl]amino]butanoic acid (PubChem CID 97324192) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[[2-(5-methylthiophen-2-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[[2-(5-methylthiophen-2-yl)acetyl]amino]butanoic acid
PubChem CID97324192
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name(2S)-3,3-dimethyl-2-[[2-(5-methylthiophen-2-yl)acetyl]amino]butanoic acid
SMILESCc1ccc(CC(=O)N[C@H](C(=O)O)C(C)(C)C)s1
InChIInChI=1S/C13H19NO3S/c1-8-5-6-9(18-8)7-10(15)14-11(12(16)17)13(2,3)4/h5-6,11H,7H2,1-4H3,(H,14,15)(H,16,17)/t11-/m1/s1
InChIKeyZPGKCOQJCVJAPG-LLVKDONJSA-N
XLogP2.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-3,3-dimethyl-2-[[2-(5-methylthiophen-2-yl)acetyl]amino]butanoic acid with MolForge

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Related Compounds

(2R)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid
CID 103928081
2-(5-methylthiophen-2-yl)acetohydrazide
CID 130978061
N-(2-amino-2-methylpropyl)-2-(5-methylthiophen-2-yl)acetamide
CID 119626700
(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 62553286
(2R)-2-[[2-(4-fluorophenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 103926387
2-[[2-(4-fluorophenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43467961
(2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 62538832
4-methyl-4-[[2-(5-methylthiophen-2-yl)acetyl]amino]pentanoic acid
CID 119204231
(2S)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 61476029
3-[[2-(5-methylthiophen-2-yl)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189880
2-[[2-(4-ethoxyphenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43467461
(2R)-3,3-dimethyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid
CID 103927229

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[[2-(5-methylthiophen-2-yl)acetyl]amino]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[[2-(5-methylthiophen-2-yl)acetyl]amino]butanoic acid (CID 97324192) is (2S)-3,3-dimethyl-2-[[2-(5-methylthiophen-2-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[[2-(5-methylthiophen-2-yl)acetyl]amino]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[[2-(5-methylthiophen-2-yl)acetyl]amino]butanoic acid is Cc1ccc(CC(=O)N[C@H](C(=O)O)C(C)(C)C)s1.
What is the InChIKey of (2S)-3,3-dimethyl-2-[[2-(5-methylthiophen-2-yl)acetyl]amino]butanoic acid?
The InChIKey is ZPGKCOQJCVJAPG-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-8-5-6-9(18-8)7-10(15)14-11(12(16)17)13(2,3)4/h5-6,11H,7H2,1-4H3,(H,14,15)(H,16,17)/t11-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[[2-(5-methylthiophen-2-yl)acetyl]amino]butanoic acid?
(2S)-3,3-dimethyl-2-[[2-(5-methylthiophen-2-yl)acetyl]amino]butanoic acid has a molecular weight of 269.37 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[[2-(5-methylthiophen-2-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 97324192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).