3-(1-ethoxy-1-oxobutan-2-yl)sulfanyl-2-formamidopropanoic acid

C10H17NO5S — CID 64663170

IUPAC3-(1-ethoxy-1-oxobutan-2-yl)sulfanyl-2-formamidopropanoic acid
SMILESCCOC(=O)C(CC)SCC(NC=O)C(=O)O
InChIInChI=1S/C10H17NO5S/c1-3-8(10(15)16-4-2)17-5-7(9(13)14)11-6-12/h6-8H,3-5H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyLUUHYYNDOSQBHO-UHFFFAOYSA-N
MW263.31 g/mol
LogP0.26
Rot. Bonds9

About 3-(1-ethoxy-1-oxobutan-2-yl)sulfanyl-2-formamidopropanoic acid

3-(1-ethoxy-1-oxobutan-2-yl)sulfanyl-2-formamidopropanoic acid (PubChem CID 64663170) has the molecular formula C10H17NO5S and a molecular weight of 263.31 g/mol. Its IUPAC name is 3-(1-ethoxy-1-oxobutan-2-yl)sulfanyl-2-formamidopropanoic acid.

Molecular Properties

Compound Name3-(1-ethoxy-1-oxobutan-2-yl)sulfanyl-2-formamidopropanoic acid
PubChem CID64663170
Molecular FormulaC10H17NO5S
Molecular Weight263.31 g/mol
Exact Mass263.08
IUPAC Name3-(1-ethoxy-1-oxobutan-2-yl)sulfanyl-2-formamidopropanoic acid
SMILESCCOC(=O)C(CC)SCC(NC=O)C(=O)O
InChIInChI=1S/C10H17NO5S/c1-3-8(10(15)16-4-2)17-5-7(9(13)14)11-6-12/h6-8H,3-5H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyLUUHYYNDOSQBHO-UHFFFAOYSA-N
XLogP0.26
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-carboxy-2-formamidoethyl)sulfanylbutanoic acid
CID 64663169
2-(2-carboxy-2-formamidoethyl)sulfanylpentanoic acid
CID 83042092
3-ethoxy-2-formamidopropanoic acid
CID 81079931
ethyl (2S)-2-formamido-4-methylpentanoate
CID 54441995
ethyl 2-(2-amino-2-methylpropyl)sulfanylbutanoate
CID 66230144
2-[[(2R)-1-ethoxy-3-[(2S)-1-ethoxy-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoic acid
CID 88669784
(2S)-2-[[(2R)-1-ethoxy-3-[(2R)-1-ethoxy-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoic acid
CID 56624994
ethyl 2-formamido-5-methylhex-4-enoate
CID 10465363
ethyl (2S)-6-amino-2-formamidohexanoate
CID 57231978
ethyl 2-(3-aminobutylsulfanyl)butanoate
CID 66233454
ethyl (2S)-2-formamido-3-phenylpropanoate
CID 10198363
ethyl (2S)-4-cyano-2-formamidobutanoate
CID 131857866

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethoxy-1-oxobutan-2-yl)sulfanyl-2-formamidopropanoic acid?
The IUPAC name of 3-(1-ethoxy-1-oxobutan-2-yl)sulfanyl-2-formamidopropanoic acid (CID 64663170) is 3-(1-ethoxy-1-oxobutan-2-yl)sulfanyl-2-formamidopropanoic acid.
What is the SMILES notation for 3-(1-ethoxy-1-oxobutan-2-yl)sulfanyl-2-formamidopropanoic acid?
The canonical SMILES for 3-(1-ethoxy-1-oxobutan-2-yl)sulfanyl-2-formamidopropanoic acid is CCOC(=O)C(CC)SCC(NC=O)C(=O)O.
What is the InChIKey of 3-(1-ethoxy-1-oxobutan-2-yl)sulfanyl-2-formamidopropanoic acid?
The InChIKey is LUUHYYNDOSQBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5S/c1-3-8(10(15)16-4-2)17-5-7(9(13)14)11-6-12/h6-8H,3-5H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 3-(1-ethoxy-1-oxobutan-2-yl)sulfanyl-2-formamidopropanoic acid?
3-(1-ethoxy-1-oxobutan-2-yl)sulfanyl-2-formamidopropanoic acid has a molecular weight of 263.31 g/mol, XLogP of 0.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxy-1-oxobutan-2-yl)sulfanyl-2-formamidopropanoic acid is sourced from PubChem (CID 64663170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).