(2R)-2-acetamido-3-[2-(dimethylamino)ethylsulfanyl]propanoic acid

C9H18N2O3S — CID 107774722

IUPAC(2R)-2-acetamido-3-[2-(dimethylamino)ethylsulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSCCN(C)C)C(=O)O
InChIInChI=1S/C9H18N2O3S/c1-7(12)10-8(9(13)14)6-15-5-4-11(2)3/h8H,4-6H2,1-3H3,(H,10,12)(H,13,14)/t8-/m0/s1
InChIKeyJUWVOICKJVEAFO-QMMMGPOBSA-N
MW234.32 g/mol
LogP-0.13
Rot. Bonds7

About (2R)-2-acetamido-3-[2-(dimethylamino)ethylsulfanyl]propanoic acid

(2R)-2-acetamido-3-[2-(dimethylamino)ethylsulfanyl]propanoic acid (PubChem CID 107774722) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[2-(dimethylamino)ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[2-(dimethylamino)ethylsulfanyl]propanoic acid
PubChem CID107774722
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Name(2R)-2-acetamido-3-[2-(dimethylamino)ethylsulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSCCN(C)C)C(=O)O
InChIInChI=1S/C9H18N2O3S/c1-7(12)10-8(9(13)14)6-15-5-4-11(2)3/h8H,4-6H2,1-3H3,(H,10,12)(H,13,14)/t8-/m0/s1
InChIKeyJUWVOICKJVEAFO-QMMMGPOBSA-N
XLogP-0.13
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 5-0.13
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

(2S)-2-acetamido-3-propylsulfanylpropanoic acid
CID 71312782
(2R)-2-acetamido-3-butylsulfanylpropanoic acid
CID 12018986
4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-oxobutanoic acid
CID 20849151
(2R)-2-acetamido-3-(2-methylsulfonylethylsulfanyl)propanoic acid
CID 107774368
(2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid
CID 12019095
(2R)-2-acetamido-3-nonylsulfanylpropanoic acid
CID 12019090
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671
2-acetamido-3-(2-propoxyethylsulfanyl)propanoic acid
CID 106453126
(2R)-2-acetamido-3-pent-3-ynylsulfanylpropanoic acid
CID 107774782
(2R)-2-acetamido-3-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 107774822
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
(2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid
CID 40642510

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[2-(dimethylamino)ethylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[2-(dimethylamino)ethylsulfanyl]propanoic acid (CID 107774722) is (2R)-2-acetamido-3-[2-(dimethylamino)ethylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[2-(dimethylamino)ethylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[2-(dimethylamino)ethylsulfanyl]propanoic acid is CC(=O)N[C@@H](CSCCN(C)C)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[2-(dimethylamino)ethylsulfanyl]propanoic acid?
The InChIKey is JUWVOICKJVEAFO-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-7(12)10-8(9(13)14)6-15-5-4-11(2)3/h8H,4-6H2,1-3H3,(H,10,12)(H,13,14)/t8-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[2-(dimethylamino)ethylsulfanyl]propanoic acid?
(2R)-2-acetamido-3-[2-(dimethylamino)ethylsulfanyl]propanoic acid has a molecular weight of 234.32 g/mol, XLogP of -0.13, 7 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-(dimethylamino)ethylsulfanyl]propanoic acid is sourced from PubChem (CID 107774722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).