2-[2-(5-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid

C9H17NO4S — CID 104570148

IUPAC2-[2-(5-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid
SMILESCC(CCCO)NC(=O)CSCC(=O)O
InChIInChI=1S/C9H17NO4S/c1-7(3-2-4-11)10-8(12)5-15-6-9(13)14/h7,11H,2-6H2,1H3,(H,10,12)(H,13,14)
InChIKeySBUAWTYSRMYTMJ-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.08
Rot. Bonds8

About 2-[2-(5-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid

2-[2-(5-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 104570148) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-[2-(5-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(5-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid
PubChem CID104570148
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-[2-(5-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid
SMILESCC(CCCO)NC(=O)CSCC(=O)O
InChIInChI=1S/C9H17NO4S/c1-7(3-2-4-11)10-8(12)5-15-6-9(13)14/h7,11H,2-6H2,1H3,(H,10,12)(H,13,14)
InChIKeySBUAWTYSRMYTMJ-UHFFFAOYSA-N
XLogP0.08
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(5-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid (CID 104570148) is 2-[2-(5-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(5-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(5-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid is CC(CCCO)NC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-(5-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is SBUAWTYSRMYTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-7(3-2-4-11)10-8(12)5-15-6-9(13)14/h7,11H,2-6H2,1H3,(H,10,12)(H,13,14).
What are the key properties of 2-[2-(5-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(5-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 235.30 g/mol, XLogP of 0.08, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104570148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).