2-amino-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butanoic acid

C10H21NO3S — CID 112589626

IUPAC2-amino-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butanoic acid
SMILESCC(C)(C)OCCSCCC(N)C(=O)O
InChIInChI=1S/C10H21NO3S/c1-10(2,3)14-5-7-15-6-4-8(11)9(12)13/h8H,4-7,11H2,1-3H3,(H,12,13)
InChIKeyLKONVTHZJBIDPE-UHFFFAOYSA-N
MW235.35 g/mol
LogP1.34
Rot. Bonds7

About 2-amino-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butanoic acid

2-amino-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butanoic acid (PubChem CID 112589626) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is 2-amino-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butanoic acid
PubChem CID112589626
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Name2-amino-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butanoic acid
SMILESCC(C)(C)OCCSCCC(N)C(=O)O
InChIInChI=1S/C10H21NO3S/c1-10(2,3)14-5-7-15-6-4-8(11)9(12)13/h8H,4-7,11H2,1-3H3,(H,12,13)
InChIKeyLKONVTHZJBIDPE-UHFFFAOYSA-N
XLogP1.34
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butanoic acid?
The IUPAC name of 2-amino-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butanoic acid (CID 112589626) is 2-amino-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butanoic acid.
What is the SMILES notation for 2-amino-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butanoic acid?
The canonical SMILES for 2-amino-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butanoic acid is CC(C)(C)OCCSCCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butanoic acid?
The InChIKey is LKONVTHZJBIDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3S/c1-10(2,3)14-5-7-15-6-4-8(11)9(12)13/h8H,4-7,11H2,1-3H3,(H,12,13).
What are the key properties of 2-amino-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butanoic acid?
2-amino-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butanoic acid has a molecular weight of 235.35 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butanoic acid is sourced from PubChem (CID 112589626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).