2-[2-(1,1-dimethoxypropan-2-ylamino)-2-oxoethyl]sulfanylacetic acid

C9H17NO5S — CID 104569993

IUPAC2-[2-(1,1-dimethoxypropan-2-ylamino)-2-oxoethyl]sulfanylacetic acid
SMILESCOC(OC)C(C)NC(=O)CSCC(=O)O
InChIInChI=1S/C9H17NO5S/c1-6(9(14-2)15-3)10-7(11)4-16-5-8(12)13/h6,9H,4-5H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyRLXCPVGQGUQLIN-UHFFFAOYSA-N
MW251.30 g/mol
LogP-0.07
Rot. Bonds8

About 2-[2-(1,1-dimethoxypropan-2-ylamino)-2-oxoethyl]sulfanylacetic acid

2-[2-(1,1-dimethoxypropan-2-ylamino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569993) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is 2-[2-(1,1-dimethoxypropan-2-ylamino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(1,1-dimethoxypropan-2-ylamino)-2-oxoethyl]sulfanylacetic acid
PubChem CID104569993
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Name2-[2-(1,1-dimethoxypropan-2-ylamino)-2-oxoethyl]sulfanylacetic acid
SMILESCOC(OC)C(C)NC(=O)CSCC(=O)O
InChIInChI=1S/C9H17NO5S/c1-6(9(14-2)15-3)10-7(11)4-16-5-8(12)13/h6,9H,4-5H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyRLXCPVGQGUQLIN-UHFFFAOYSA-N
XLogP-0.07
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 104569338
2-[2-(4-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid
CID 104570315
2-[2-(5-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid
CID 104570148
N-(1,1-dimethoxypropan-2-yl)-2-(prop-2-ynylamino)acetamide
CID 79270267
2-[2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoethyl]sulfanylacetic acid
CID 104588503
2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylacetic acid
CID 16795839
2-[2-oxo-2-(1-pyrrolidin-1-ylpropan-2-ylamino)ethyl]sulfanylacetic acid
CID 104569748
2-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 115569418
2-[2-[2-[methyl(propan-2-yl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569861
2-[2-(2-methoxypropanoylamino)ethylsulfanyl]acetic acid
CID 115731510
2-[2-(ethoxyamino)-2-oxoethyl]sulfanylacetic acid
CID 104570033
2-[2-[1-(4-methylsulfanylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 113427697

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-dimethoxypropan-2-ylamino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(1,1-dimethoxypropan-2-ylamino)-2-oxoethyl]sulfanylacetic acid (CID 104569993) is 2-[2-(1,1-dimethoxypropan-2-ylamino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(1,1-dimethoxypropan-2-ylamino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(1,1-dimethoxypropan-2-ylamino)-2-oxoethyl]sulfanylacetic acid is COC(OC)C(C)NC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-(1,1-dimethoxypropan-2-ylamino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is RLXCPVGQGUQLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-6(9(14-2)15-3)10-7(11)4-16-5-8(12)13/h6,9H,4-5H2,1-3H3,(H,10,11)(H,12,13).
What are the key properties of 2-[2-(1,1-dimethoxypropan-2-ylamino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(1,1-dimethoxypropan-2-ylamino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 251.30 g/mol, XLogP of -0.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-dimethoxypropan-2-ylamino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).