2-formamido-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]butanoic acid

C12H23NO6S — CID 104563590

IUPAC2-formamido-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]butanoic acid
SMILESCOCCOCCOCCSCCC(NC=O)C(=O)O
InChIInChI=1S/C12H23NO6S/c1-17-3-4-18-5-6-19-7-9-20-8-2-11(12(15)16)13-10-14/h10-11H,2-9H2,1H3,(H,13,14)(H,15,16)
InChIKeyHXMZXKAOQONVNM-UHFFFAOYSA-N
MW309.38 g/mol
LogP-0.01
Rot. Bonds15

About 2-formamido-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]butanoic acid

2-formamido-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]butanoic acid (PubChem CID 104563590) has the molecular formula C12H23NO6S and a molecular weight of 309.38 g/mol. Its IUPAC name is 2-formamido-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-formamido-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]butanoic acid
PubChem CID104563590
Molecular FormulaC12H23NO6S
Molecular Weight309.38 g/mol
Exact Mass309.12
IUPAC Name2-formamido-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]butanoic acid
SMILESCOCCOCCOCCSCCC(NC=O)C(=O)O
InChIInChI=1S/C12H23NO6S/c1-17-3-4-18-5-6-19-7-9-20-8-2-11(12(15)16)13-10-14/h10-11H,2-9H2,1H3,(H,13,14)(H,15,16)
InChIKeyHXMZXKAOQONVNM-UHFFFAOYSA-N
XLogP-0.01
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3,3-diethoxypropylsulfanyl)-2-formamidobutanoic acid
CID 81094819
2-formamido-6-methoxyhexanoic acid
CID 104647734
4-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)butanoic acid
CID 63857783
4-[2-(3-methoxypropoxy)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103180018
3-ethoxy-2-formamidopropanoic acid
CID 81079931
2-formamido-5-methoxy-4-methylpentanoic acid
CID 116502113
methyl 4-(2-methoxyethylsulfanyl)-2-(methylamino)butanoate
CID 63033198
2-formamido-4-[(5-oxopyrrolidin-2-yl)methylsulfanyl]butanoic acid
CID 107530205
2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]ethanol
CID 104565079
4-[2-(2-methoxyethoxy)ethylsulfanyl]but-1-ene
CID 152523585
2-formamido-4-(4-methylcyclohexyl)sulfanylbutanoic acid
CID 64749299
3-aminopropanoic acid;2-formamido-4-methylsulfanylbutanoic acid
CID 174949821

Frequently Asked Questions

What is the IUPAC name of 2-formamido-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]butanoic acid?
The IUPAC name of 2-formamido-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]butanoic acid (CID 104563590) is 2-formamido-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]butanoic acid.
What is the SMILES notation for 2-formamido-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]butanoic acid?
The canonical SMILES for 2-formamido-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]butanoic acid is COCCOCCOCCSCCC(NC=O)C(=O)O.
What is the InChIKey of 2-formamido-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]butanoic acid?
The InChIKey is HXMZXKAOQONVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO6S/c1-17-3-4-18-5-6-19-7-9-20-8-2-11(12(15)16)13-10-14/h10-11H,2-9H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-formamido-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]butanoic acid?
2-formamido-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]butanoic acid has a molecular weight of 309.38 g/mol, XLogP of -0.01, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formamido-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]butanoic acid is sourced from PubChem (CID 104563590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).