2-[2-[(2-amino-2-methylpropyl)sulfanylmethyl]phenyl]acetic acid

C13H19NO2S — CID 115461007

IUPAC2-[2-[(2-amino-2-methylpropyl)sulfanylmethyl]phenyl]acetic acid
SMILESCC(C)(N)CSCc1ccccc1CC(=O)O
InChIInChI=1S/C13H19NO2S/c1-13(2,14)9-17-8-11-6-4-3-5-10(11)7-12(15)16/h3-6H,7-9,14H2,1-2H3,(H,15,16)
InChIKeyZTIWUBKWWXMCAF-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.28
Rot. Bonds6

About 2-[2-[(2-amino-2-methylpropyl)sulfanylmethyl]phenyl]acetic acid

2-[2-[(2-amino-2-methylpropyl)sulfanylmethyl]phenyl]acetic acid (PubChem CID 115461007) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-[2-[(2-amino-2-methylpropyl)sulfanylmethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-amino-2-methylpropyl)sulfanylmethyl]phenyl]acetic acid
PubChem CID115461007
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-[2-[(2-amino-2-methylpropyl)sulfanylmethyl]phenyl]acetic acid
SMILESCC(C)(N)CSCc1ccccc1CC(=O)O
InChIInChI=1S/C13H19NO2S/c1-13(2,14)9-17-8-11-6-4-3-5-10(11)7-12(15)16/h3-6H,7-9,14H2,1-2H3,(H,15,16)
InChIKeyZTIWUBKWWXMCAF-UHFFFAOYSA-N
XLogP2.28
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-amino-2-methylpropyl)sulfanylmethyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(2-amino-2-methylpropyl)sulfanylmethyl]phenyl]acetic acid (CID 115461007) is 2-[2-[(2-amino-2-methylpropyl)sulfanylmethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(2-amino-2-methylpropyl)sulfanylmethyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(2-amino-2-methylpropyl)sulfanylmethyl]phenyl]acetic acid is CC(C)(N)CSCc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[(2-amino-2-methylpropyl)sulfanylmethyl]phenyl]acetic acid?
The InChIKey is ZTIWUBKWWXMCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-13(2,14)9-17-8-11-6-4-3-5-10(11)7-12(15)16/h3-6H,7-9,14H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-[(2-amino-2-methylpropyl)sulfanylmethyl]phenyl]acetic acid?
2-[2-[(2-amino-2-methylpropyl)sulfanylmethyl]phenyl]acetic acid has a molecular weight of 253.37 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-amino-2-methylpropyl)sulfanylmethyl]phenyl]acetic acid is sourced from PubChem (CID 115461007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).