2-[2-(2-methoxypropanoylamino)ethylsulfanyl]acetic acid

C8H15NO4S — CID 115731510

IUPAC2-[2-(2-methoxypropanoylamino)ethylsulfanyl]acetic acid
SMILESCOC(C)C(=O)NCCSCC(=O)O
InChIInChI=1S/C8H15NO4S/c1-6(13-2)8(12)9-3-4-14-5-7(10)11/h6H,3-5H2,1-2H3,(H,9,12)(H,10,11)
InChIKeyNXDWDUPYJXUAQS-UHFFFAOYSA-N
MW221.28 g/mol
LogP-0.04
Rot. Bonds7

About 2-[2-(2-methoxypropanoylamino)ethylsulfanyl]acetic acid

2-[2-(2-methoxypropanoylamino)ethylsulfanyl]acetic acid (PubChem CID 115731510) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-[2-(2-methoxypropanoylamino)ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-methoxypropanoylamino)ethylsulfanyl]acetic acid
PubChem CID115731510
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name2-[2-(2-methoxypropanoylamino)ethylsulfanyl]acetic acid
SMILESCOC(C)C(=O)NCCSCC(=O)O
InChIInChI=1S/C8H15NO4S/c1-6(13-2)8(12)9-3-4-14-5-7(10)11/h6H,3-5H2,1-2H3,(H,9,12)(H,10,11)
InChIKeyNXDWDUPYJXUAQS-UHFFFAOYSA-N
XLogP-0.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-methoxypropanoylamino)ethylsulfanyl]propanoic acid
CID 115731565
2-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethylsulfanyl]acetic acid
CID 119242397
2-[2-[2-(4-tert-butylphenoxy)propanoylamino]ethylsulfanyl]acetic acid
CID 119241322
2-[2-[[2-(2-methylpropylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid
CID 115731527
5-(2-methoxypropanoylamino)pentanoic acid
CID 115731347
2-[2-[(4-propan-2-ylcyclohexanecarbonyl)amino]ethylsulfanyl]acetic acid
CID 120526444
2-[2-(3,3-dimethylbutanoylamino)ethylsulfanyl]acetic acid
CID 115731468
[1-[2-(2-methoxypropanoylamino)ethylamino]-1-oxopropan-2-yl] acetate
CID 59722273
2-[2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]ethylsulfanyl]acetic acid
CID 119241417
2-[2-[(2,2-dimethylcyclopropanecarbonyl)amino]ethylsulfanyl]acetic acid
CID 120526564
2-[2-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242611
N-(2,3-dihydroxypropyl)-2-methoxypropanamide
CID 115749574

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxypropanoylamino)ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-(2-methoxypropanoylamino)ethylsulfanyl]acetic acid (CID 115731510) is 2-[2-(2-methoxypropanoylamino)ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-(2-methoxypropanoylamino)ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-(2-methoxypropanoylamino)ethylsulfanyl]acetic acid is COC(C)C(=O)NCCSCC(=O)O.
What is the InChIKey of 2-[2-(2-methoxypropanoylamino)ethylsulfanyl]acetic acid?
The InChIKey is NXDWDUPYJXUAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-6(13-2)8(12)9-3-4-14-5-7(10)11/h6H,3-5H2,1-2H3,(H,9,12)(H,10,11).
What are the key properties of 2-[2-(2-methoxypropanoylamino)ethylsulfanyl]acetic acid?
2-[2-(2-methoxypropanoylamino)ethylsulfanyl]acetic acid has a molecular weight of 221.28 g/mol, XLogP of -0.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxypropanoylamino)ethylsulfanyl]acetic acid is sourced from PubChem (CID 115731510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).