3,3-dimethyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid

C14H19NO3S — CID 43467436

IUPAC3,3-dimethyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid
SMILESCC(C)(C)C(NC(=O)CSc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-14(2,3)12(13(17)18)15-11(16)9-19-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyXSROFFUQMMPJRF-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.39
Rot. Bonds5

About 3,3-dimethyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid

3,3-dimethyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid (PubChem CID 43467436) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid
PubChem CID43467436
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name3,3-dimethyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid
SMILESCC(C)(C)C(NC(=O)CSc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-14(2,3)12(13(17)18)15-11(16)9-19-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyXSROFFUQMMPJRF-UHFFFAOYSA-N
XLogP2.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid
CID 61143830
N-[(2R)-3-methylbutan-2-yl]-2-phenylsulfanylacetamide
CID 94223671
N-[(2R)-1-hydroxypropan-2-yl]-2-phenylsulfanylacetamide
CID 79031593
N-(1-phenylethyl)-2-phenylsulfanylacetamide
CID 2889950
3-[(2-phenylsulfanylacetyl)amino]butanoic acid
CID 43240764
N-[(1S)-1-phenylpropyl]-2-phenylsulfanylacetamide
CID 94013315
(2R)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid
CID 103926709
(2S)-3,3-dimethyl-2-[(2-methylsulfanylacetyl)amino]butanoic acid
CID 61144091
N-(1-phenylpropan-2-yl)-2-phenylsulfanylacetamide
CID 142934157
4-methylsulfanyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid
CID 43238667
N-(1-aminobutan-2-yl)-2-phenylsulfanylacetamide
CID 65193463
(E)-2-[(2-phenylsulfanylacetyl)amino]hex-4-enoic acid
CID 120693896

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid (CID 43467436) is 3,3-dimethyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid is CC(C)(C)C(NC(=O)CSc1ccccc1)C(=O)O.
What is the InChIKey of 3,3-dimethyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid?
The InChIKey is XSROFFUQMMPJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-14(2,3)12(13(17)18)15-11(16)9-19-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3,3-dimethyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid?
3,3-dimethyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid is sourced from PubChem (CID 43467436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).