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

C10H19NO4S — CID 107774697

IUPAC(2R)-2-acetamido-3-(3-ethoxypropylsulfanyl)propanoic acid
SMILESCCOCCCSC[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-3-15-5-4-6-16-7-9(10(13)14)11-8(2)12/h9H,3-7H2,1-2H3,(H,11,12)(H,13,14)/t9-/m0/s1
InChIKeyDYGFWQPVRJKRRF-VIFPVBQESA-N
MW249.33 g/mol
LogP0.74
Rot. Bonds9

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

(2R)-2-acetamido-3-(3-ethoxypropylsulfanyl)propanoic acid (PubChem CID 107774697) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(3-ethoxypropylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(3-ethoxypropylsulfanyl)propanoic acid
PubChem CID107774697
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name(2R)-2-acetamido-3-(3-ethoxypropylsulfanyl)propanoic acid
SMILESCCOCCCSC[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-3-15-5-4-6-16-7-9(10(13)14)11-8(2)12/h9H,3-7H2,1-2H3,(H,11,12)(H,13,14)/t9-/m0/s1
InChIKeyDYGFWQPVRJKRRF-VIFPVBQESA-N
XLogP0.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.74
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

2-acetamido-3-(2-propoxyethylsulfanyl)propanoic acid
CID 106453126
(2R)-2-acetamido-3-butylsulfanylpropanoic acid
CID 12018986
3-(3-ethoxypropylsulfanyl)-2-methylpropanoic acid
CID 65176721
(2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid
CID 12019095
(2R)-2-acetamido-3-nonylsulfanylpropanoic acid
CID 12019090
(2S)-2-acetamido-3-propylsulfanylpropanoic acid
CID 71312782
methyl 3-(3-ethoxypropylsulfanyl)-2-methylpropanoate
CID 65419600
2-acetamido-3-(3,3-diethoxypropylsulfanyl)propanoic acid
CID 81093475
2-acetamido-3-[3-[methoxy(dimethyl)silyl]propylsulfanyl]propanoic acid
CID 23534251
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671
(2R)-2-acetamido-3-[2-(dimethylamino)ethylsulfanyl]propanoic acid
CID 107774722
4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-oxobutanoic acid
CID 20849151

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(3-ethoxypropylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(3-ethoxypropylsulfanyl)propanoic acid (CID 107774697) is (2R)-2-acetamido-3-(3-ethoxypropylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(3-ethoxypropylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(3-ethoxypropylsulfanyl)propanoic acid is CCOCCCSC[C@H](NC(C)=O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(3-ethoxypropylsulfanyl)propanoic acid?
The InChIKey is DYGFWQPVRJKRRF-VIFPVBQESA-N. The full InChI is InChI=1S/C10H19NO4S/c1-3-15-5-4-6-16-7-9(10(13)14)11-8(2)12/h9H,3-7H2,1-2H3,(H,11,12)(H,13,14)/t9-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-(3-ethoxypropylsulfanyl)propanoic acid?
(2R)-2-acetamido-3-(3-ethoxypropylsulfanyl)propanoic acid has a molecular weight of 249.33 g/mol, XLogP of 0.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(3-ethoxypropylsulfanyl)propanoic acid is sourced from PubChem (CID 107774697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).