2-[2-[(3-hydroxycyclobutyl)amino]-2-oxoethyl]sulfanylacetic acid

C8H13NO4S — CID 104570081

IUPAC2-[2-[(3-hydroxycyclobutyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NC1CC(O)C1
InChIInChI=1S/C8H13NO4S/c10-6-1-5(2-6)9-7(11)3-14-4-8(12)13/h5-6,10H,1-4H2,(H,9,11)(H,12,13)
InChIKeyFNQGCWKELBGTMN-UHFFFAOYSA-N
MW219.26 g/mol
LogP-0.56
Rot. Bonds5

About 2-[2-[(3-hydroxycyclobutyl)amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[(3-hydroxycyclobutyl)amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104570081) has the molecular formula C8H13NO4S and a molecular weight of 219.26 g/mol. Its IUPAC name is 2-[2-[(3-hydroxycyclobutyl)amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(3-hydroxycyclobutyl)amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104570081
Molecular FormulaC8H13NO4S
Molecular Weight219.26 g/mol
Exact Mass219.06
IUPAC Name2-[2-[(3-hydroxycyclobutyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NC1CC(O)C1
InChIInChI=1S/C8H13NO4S/c10-6-1-5(2-6)9-7(11)3-14-4-8(12)13/h5-6,10H,1-4H2,(H,9,11)(H,12,13)
InChIKeyFNQGCWKELBGTMN-UHFFFAOYSA-N
XLogP-0.56
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-hydroxycyclobutyl)amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(3-hydroxycyclobutyl)amino]-2-oxoethyl]sulfanylacetic acid (CID 104570081) is 2-[2-[(3-hydroxycyclobutyl)amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(3-hydroxycyclobutyl)amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(3-hydroxycyclobutyl)amino]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)NC1CC(O)C1.
What is the InChIKey of 2-[2-[(3-hydroxycyclobutyl)amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is FNQGCWKELBGTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4S/c10-6-1-5(2-6)9-7(11)3-14-4-8(12)13/h5-6,10H,1-4H2,(H,9,11)(H,12,13).
What are the key properties of 2-[2-[(3-hydroxycyclobutyl)amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(3-hydroxycyclobutyl)amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 219.26 g/mol, XLogP of -0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-hydroxycyclobutyl)amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104570081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).