2-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylpropanoic acid

C13H25NO3S — CID 43092588

IUPAC2-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(C)CCCC(C)NC(=O)CSC(C)C(=O)O
InChIInChI=1S/C13H25NO3S/c1-9(2)6-5-7-10(3)14-12(15)8-18-11(4)13(16)17/h9-11H,5-8H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyVNUXOWDSNNBOMV-UHFFFAOYSA-N
MW275.41 g/mol
LogP2.52
Rot. Bonds9

About 2-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylpropanoic acid

2-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43092588) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is 2-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43092588
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Name2-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(C)CCCC(C)NC(=O)CSC(C)C(=O)O
InChIInChI=1S/C13H25NO3S/c1-9(2)6-5-7-10(3)14-12(15)8-18-11(4)13(16)17/h9-11H,5-8H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyVNUXOWDSNNBOMV-UHFFFAOYSA-N
XLogP2.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylpropanoic acid (CID 43092588) is 2-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylpropanoic acid is CC(C)CCCC(C)NC(=O)CSC(C)C(=O)O.
What is the InChIKey of 2-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is VNUXOWDSNNBOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-9(2)6-5-7-10(3)14-12(15)8-18-11(4)13(16)17/h9-11H,5-8H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylpropanoic acid?
2-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 275.41 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43092588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).