(2R)-2-acetamido-3-butylsulfanylpropanoic acid

C9H17NO3S — CID 12018986

IUPAC(2R)-2-acetamido-3-butylsulfanylpropanoic acid
SMILESCCCCSC[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C9H17NO3S/c1-3-4-5-14-6-8(9(12)13)10-7(2)11/h8H,3-6H2,1-2H3,(H,10,11)(H,12,13)/t8-/m0/s1
InChIKeyFOBVDOWVPJDLHW-QMMMGPOBSA-N
MW219.31 g/mol
LogP1.11
Rot. Bonds7

About (2R)-2-acetamido-3-butylsulfanylpropanoic acid

(2R)-2-acetamido-3-butylsulfanylpropanoic acid (PubChem CID 12018986) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is (2R)-2-acetamido-3-butylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-butylsulfanylpropanoic acid
PubChem CID12018986
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name(2R)-2-acetamido-3-butylsulfanylpropanoic acid
SMILESCCCCSC[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C9H17NO3S/c1-3-4-5-14-6-8(9(12)13)10-7(2)11/h8H,3-6H2,1-2H3,(H,10,11)(H,12,13)/t8-/m0/s1
InChIKeyFOBVDOWVPJDLHW-QMMMGPOBSA-N
XLogP1.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid
CID 12019095
(2R)-2-acetamido-3-nonylsulfanylpropanoic acid
CID 12019090
(2S)-2-acetamido-3-propylsulfanylpropanoic acid
CID 71312782
(2R)-2-acetamido-3-(3-ethoxypropylsulfanyl)propanoic acid
CID 107774697
2-acetamido-3-(2-propoxyethylsulfanyl)propanoic acid
CID 106453126
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671
(2R)-3-butylsulfanyl-2-methylpropanoic acid
CID 159374955
(2R)-2-acetamido-3-[2-(dimethylamino)ethylsulfanyl]propanoic acid
CID 107774722
4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-oxobutanoic acid
CID 20849151
2-acetamido-3-[3-[methoxy(dimethyl)silyl]propylsulfanyl]propanoic acid
CID 23534251
(2R)-2-acetamido-3-(3-phenylpropylsulfanyl)propanoic acid
CID 107774425
2-acetamido-3-(propyldisulfanyl)propanoic acid
CID 539482

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-butylsulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-butylsulfanylpropanoic acid (CID 12018986) is (2R)-2-acetamido-3-butylsulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-butylsulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-butylsulfanylpropanoic acid is CCCCSC[C@H](NC(C)=O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-butylsulfanylpropanoic acid?
The InChIKey is FOBVDOWVPJDLHW-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-3-4-5-14-6-8(9(12)13)10-7(2)11/h8H,3-6H2,1-2H3,(H,10,11)(H,12,13)/t8-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-butylsulfanylpropanoic acid?
(2R)-2-acetamido-3-butylsulfanylpropanoic acid has a molecular weight of 219.31 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-butylsulfanylpropanoic acid is sourced from PubChem (CID 12018986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).