2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]acetic acid

C10H17NO4S — CID 119350079

IUPAC2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CSCC1CCCCO1
InChIInChI=1S/C10H17NO4S/c12-9(11-5-10(13)14)7-16-6-8-3-1-2-4-15-8/h8H,1-7H2,(H,11,12)(H,13,14)
InChIKeyNPPFXXVTUZBKEG-UHFFFAOYSA-N
MW247.32 g/mol
LogP0.49
Rot. Bonds6

About 2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]acetic acid

2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]acetic acid (PubChem CID 119350079) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]acetic acid
PubChem CID119350079
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CSCC1CCCCO1
InChIInChI=1S/C10H17NO4S/c12-9(11-5-10(13)14)7-16-6-8-3-1-2-4-15-8/h8H,1-7H2,(H,11,12)(H,13,14)
InChIKeyNPPFXXVTUZBKEG-UHFFFAOYSA-N
XLogP0.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-aminopropyl)-2-(oxan-2-ylmethylsulfanyl)acetamide
CID 119407916
N-(2-hydroxyethyl)-2-(oxolan-2-ylmethylsulfanyl)acetamide
CID 103799843
N-[2-(cycloheptylamino)ethyl]-2-(oxan-2-ylmethylsulfanyl)acetamide;hydrochloride
CID 119620861
2-(oxan-2-ylmethylsulfanyl)-N-(pyrrolidin-2-ylmethyl)acetamide
CID 119513465
N-(2-amino-2-ethylbutyl)-2-(oxan-2-ylmethylsulfanyl)acetamide
CID 119642821
2-(oxan-2-ylmethylsulfanyl)-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119453049
N-[2-(aminomethyl)cyclohexyl]-2-(oxan-2-ylmethylsulfanyl)acetamide
CID 119611650
3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpropanoic acid
CID 43237289
(2R)-2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]-3-phenylpropanoic acid
CID 119367033
N-(2-methylpiperidin-4-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide
CID 120599932
2-[[2-(oxolan-2-ylmethylcarbamoylamino)acetyl]amino]acetic acid
CID 61191456
N-(3-bromo-1-methylpyrazol-4-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide
CID 126833040

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]acetic acid (CID 119350079) is 2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]acetic acid is O=C(O)CNC(=O)CSCC1CCCCO1.
What is the InChIKey of 2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]acetic acid?
The InChIKey is NPPFXXVTUZBKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S/c12-9(11-5-10(13)14)7-16-6-8-3-1-2-4-15-8/h8H,1-7H2,(H,11,12)(H,13,14).
What are the key properties of 2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]acetic acid?
2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]acetic acid has a molecular weight of 247.32 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]acetic acid is sourced from PubChem (CID 119350079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).