2-[2-[[2-(2-methylpropyl)oxan-4-yl]amino]-2-oxoethyl]sulfanylacetic acid

C13H23NO4S — CID 120551251

IUPAC2-[2-[[2-(2-methylpropyl)oxan-4-yl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESCC(C)CC1CC(NC(=O)CSCC(=O)O)CCO1
InChIInChI=1S/C13H23NO4S/c1-9(2)5-11-6-10(3-4-18-11)14-12(15)7-19-8-13(16)17/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyGWDWDTYDSMDDNW-UHFFFAOYSA-N
MW289.40 g/mol
LogP1.51
Rot. Bonds7

About 2-[2-[[2-(2-methylpropyl)oxan-4-yl]amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[[2-(2-methylpropyl)oxan-4-yl]amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 120551251) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-[2-[[2-(2-methylpropyl)oxan-4-yl]amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[[2-(2-methylpropyl)oxan-4-yl]amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID120551251
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name2-[2-[[2-(2-methylpropyl)oxan-4-yl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESCC(C)CC1CC(NC(=O)CSCC(=O)O)CCO1
InChIInChI=1S/C13H23NO4S/c1-9(2)5-11-6-10(3-4-18-11)14-12(15)7-19-8-13(16)17/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyGWDWDTYDSMDDNW-UHFFFAOYSA-N
XLogP1.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(3-hydroxycyclobutyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104570081
2-[2-[(3-methylsulfanylcyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104588508
9-amino-N-[2-(2-methylpropyl)oxan-4-yl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120994125
4-oxo-4-[(2-propan-2-yloxan-4-yl)amino]butanoic acid
CID 120551271
5-(methoxymethyl)-N-[(2S,4S)-2-(2-methylpropyl)oxan-4-yl]-1,2-oxazole-3-carboxamide
CID 97338324
2-[4-(propan-2-ylamino)oxan-2-yl]acetic acid
CID 143247679
1-(1-benzylpyrazol-3-yl)-3-[(2S,4R)-2-(2-methylpropyl)oxan-4-yl]urea
CID 97259764
4-chloro-2-(2-methylpropyl)oxane
CID 13087279
2-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569215
1-(6-methoxy-2-methyl-3-pyridinyl)-3-[(2S,4S)-2-(2-methylpropyl)oxan-4-yl]urea
CID 97259794
(2R,4S)-4-methyl-2-(2-methylpropyl)oxane
CID 12684606
2-(3-amino-2-methylpropyl)sulfanyl-N-(oxan-4-yl)acetamide
CID 66225169

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2-methylpropyl)oxan-4-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[[2-(2-methylpropyl)oxan-4-yl]amino]-2-oxoethyl]sulfanylacetic acid (CID 120551251) is 2-[2-[[2-(2-methylpropyl)oxan-4-yl]amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[[2-(2-methylpropyl)oxan-4-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[[2-(2-methylpropyl)oxan-4-yl]amino]-2-oxoethyl]sulfanylacetic acid is CC(C)CC1CC(NC(=O)CSCC(=O)O)CCO1.
What is the InChIKey of 2-[2-[[2-(2-methylpropyl)oxan-4-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is GWDWDTYDSMDDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-9(2)5-11-6-10(3-4-18-11)14-12(15)7-19-8-13(16)17/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2-[[2-(2-methylpropyl)oxan-4-yl]amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[[2-(2-methylpropyl)oxan-4-yl]amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 289.40 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(2-methylpropyl)oxan-4-yl]amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 120551251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).