2-[2-methylpropyl-(2-methylsulfanylacetyl)amino]acetic acid

C9H17NO3S — CID 62032636

IUPAC2-[2-methylpropyl-(2-methylsulfanylacetyl)amino]acetic acid
SMILESCSCC(=O)N(CC(=O)O)CC(C)C
InChIInChI=1S/C9H17NO3S/c1-7(2)4-10(5-9(12)13)8(11)6-14-3/h7H,4-6H2,1-3H3,(H,12,13)
InChIKeyQYXXIKJXYKHKMI-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.92
Rot. Bonds6

About 2-[2-methylpropyl-(2-methylsulfanylacetyl)amino]acetic acid

2-[2-methylpropyl-(2-methylsulfanylacetyl)amino]acetic acid (PubChem CID 62032636) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 2-[2-methylpropyl-(2-methylsulfanylacetyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-methylpropyl-(2-methylsulfanylacetyl)amino]acetic acid
PubChem CID62032636
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name2-[2-methylpropyl-(2-methylsulfanylacetyl)amino]acetic acid
SMILESCSCC(=O)N(CC(=O)O)CC(C)C
InChIInChI=1S/C9H17NO3S/c1-7(2)4-10(5-9(12)13)8(11)6-14-3/h7H,4-6H2,1-3H3,(H,12,13)
InChIKeyQYXXIKJXYKHKMI-UHFFFAOYSA-N
XLogP0.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methylpropyl-(2-methylsulfanylacetyl)amino]acetic acid?
The IUPAC name of 2-[2-methylpropyl-(2-methylsulfanylacetyl)amino]acetic acid (CID 62032636) is 2-[2-methylpropyl-(2-methylsulfanylacetyl)amino]acetic acid.
What is the SMILES notation for 2-[2-methylpropyl-(2-methylsulfanylacetyl)amino]acetic acid?
The canonical SMILES for 2-[2-methylpropyl-(2-methylsulfanylacetyl)amino]acetic acid is CSCC(=O)N(CC(=O)O)CC(C)C.
What is the InChIKey of 2-[2-methylpropyl-(2-methylsulfanylacetyl)amino]acetic acid?
The InChIKey is QYXXIKJXYKHKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-7(2)4-10(5-9(12)13)8(11)6-14-3/h7H,4-6H2,1-3H3,(H,12,13).
What are the key properties of 2-[2-methylpropyl-(2-methylsulfanylacetyl)amino]acetic acid?
2-[2-methylpropyl-(2-methylsulfanylacetyl)amino]acetic acid has a molecular weight of 219.31 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylpropyl-(2-methylsulfanylacetyl)amino]acetic acid is sourced from PubChem (CID 62032636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).