(2R)-2-acetamido-3-(2-ethoxyethylsulfinyl)propanoic acid

C9H17NO5S — CID 107775540

IUPAC(2R)-2-acetamido-3-(2-ethoxyethylsulfinyl)propanoic acid
SMILESCCOCCS(=O)C[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C9H17NO5S/c1-3-15-4-5-16(14)6-8(9(12)13)10-7(2)11/h8H,3-6H2,1-2H3,(H,10,11)(H,12,13)/t8-,16?/m0/s1
InChIKeyPVLJBUVTIPICBS-UOCSPZAXSA-N
MW251.30 g/mol
LogP-0.64
Rot. Bonds8

About (2R)-2-acetamido-3-(2-ethoxyethylsulfinyl)propanoic acid

(2R)-2-acetamido-3-(2-ethoxyethylsulfinyl)propanoic acid (PubChem CID 107775540) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(2-ethoxyethylsulfinyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(2-ethoxyethylsulfinyl)propanoic acid
PubChem CID107775540
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Name(2R)-2-acetamido-3-(2-ethoxyethylsulfinyl)propanoic acid
SMILESCCOCCS(=O)C[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C9H17NO5S/c1-3-15-4-5-16(14)6-8(9(12)13)10-7(2)11/h8H,3-6H2,1-2H3,(H,10,11)(H,12,13)/t8-,16?/m0/s1
InChIKeyPVLJBUVTIPICBS-UOCSPZAXSA-N
XLogP-0.64
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-0.64
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

(2R)-2-acetamido-3-(2-butoxyethylsulfinyl)propanoic acid
CID 114000133
2-acetamido-3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propanoic acid
CID 107768805
2-acetamido-3-(2-methylsulfanylethylsulfinyl)propanoic acid
CID 107768624
(2R)-2-acetamido-3-(3-amino-3-oxopropyl)sulfinylpropanoic acid
CID 107775462
(2R)-2-acetamido-3-(3-ethylsulfonylpropylsulfinyl)propanoic acid
CID 114000114
2-acetamido-3-(2-ethylbutylsulfinyl)propanoic acid
CID 107768616
2-acetamido-3-(4-methylpentylsulfinyl)propanoic acid
CID 107768665
2-acetamido-3-(2-methylbutylsulfinyl)propanoic acid
CID 107753296
2-acetamido-3-(3-cyanopropylsulfinyl)propanoic acid
CID 107768721
(2R)-2-acetamido-3-(3-phenoxypropylsulfinyl)propanoic acid
CID 107775631
2-acetamido-3-butan-2-ylsulfinylpropanoic acid
CID 64583711
2-acetamido-3-(2-amino-2-oxoethyl)sulfinylpropanoic acid
CID 107768598

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(2-ethoxyethylsulfinyl)propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(2-ethoxyethylsulfinyl)propanoic acid (CID 107775540) is (2R)-2-acetamido-3-(2-ethoxyethylsulfinyl)propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(2-ethoxyethylsulfinyl)propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(2-ethoxyethylsulfinyl)propanoic acid is CCOCCS(=O)C[C@H](NC(C)=O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(2-ethoxyethylsulfinyl)propanoic acid?
The InChIKey is PVLJBUVTIPICBS-UOCSPZAXSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-3-15-4-5-16(14)6-8(9(12)13)10-7(2)11/h8H,3-6H2,1-2H3,(H,10,11)(H,12,13)/t8-,16?/m0/s1.
What are the key properties of (2R)-2-acetamido-3-(2-ethoxyethylsulfinyl)propanoic acid?
(2R)-2-acetamido-3-(2-ethoxyethylsulfinyl)propanoic acid has a molecular weight of 251.30 g/mol, XLogP of -0.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(2-ethoxyethylsulfinyl)propanoic acid is sourced from PubChem (CID 107775540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).