2-methyl-2-[(2-phenylsulfanylacetyl)amino]pentanoic acid

C14H19NO3S — CID 43618753

IUPAC2-methyl-2-[(2-phenylsulfanylacetyl)amino]pentanoic acid
SMILESCCCC(C)(NC(=O)CSc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-3-9-14(2,13(17)18)15-12(16)10-19-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyXXEUKLDULUJXBP-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.54
Rot. Bonds7

About 2-methyl-2-[(2-phenylsulfanylacetyl)amino]pentanoic acid

2-methyl-2-[(2-phenylsulfanylacetyl)amino]pentanoic acid (PubChem CID 43618753) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-methyl-2-[(2-phenylsulfanylacetyl)amino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(2-phenylsulfanylacetyl)amino]pentanoic acid
PubChem CID43618753
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-methyl-2-[(2-phenylsulfanylacetyl)amino]pentanoic acid
SMILESCCCC(C)(NC(=O)CSc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-3-9-14(2,13(17)18)15-12(16)10-19-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyXXEUKLDULUJXBP-UHFFFAOYSA-N
XLogP2.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(2-phenylsulfanylacetyl)amino]pentanoic acid?
The IUPAC name of 2-methyl-2-[(2-phenylsulfanylacetyl)amino]pentanoic acid (CID 43618753) is 2-methyl-2-[(2-phenylsulfanylacetyl)amino]pentanoic acid.
What is the SMILES notation for 2-methyl-2-[(2-phenylsulfanylacetyl)amino]pentanoic acid?
The canonical SMILES for 2-methyl-2-[(2-phenylsulfanylacetyl)amino]pentanoic acid is CCCC(C)(NC(=O)CSc1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[(2-phenylsulfanylacetyl)amino]pentanoic acid?
The InChIKey is XXEUKLDULUJXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-3-9-14(2,13(17)18)15-12(16)10-19-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-methyl-2-[(2-phenylsulfanylacetyl)amino]pentanoic acid?
2-methyl-2-[(2-phenylsulfanylacetyl)amino]pentanoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2-phenylsulfanylacetyl)amino]pentanoic acid is sourced from PubChem (CID 43618753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).