2-acetamido-3-(2-methylpropanoylsulfanyl)propanoic acid

C9H15NO4S — CID 58429801

IUPAC2-acetamido-3-(2-methylpropanoylsulfanyl)propanoic acid
SMILESCC(=O)NC(CSC(=O)C(C)C)C(=O)O
InChIInChI=1S/C9H15NO4S/c1-5(2)9(14)15-4-7(8(12)13)10-6(3)11/h5,7H,4H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyTUOAOHCCNBRAJM-UHFFFAOYSA-N
MW233.29 g/mol
LogP0.49
Rot. Bonds5

About 2-acetamido-3-(2-methylpropanoylsulfanyl)propanoic acid

2-acetamido-3-(2-methylpropanoylsulfanyl)propanoic acid (PubChem CID 58429801) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-acetamido-3-(2-methylpropanoylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(2-methylpropanoylsulfanyl)propanoic acid
PubChem CID58429801
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name2-acetamido-3-(2-methylpropanoylsulfanyl)propanoic acid
SMILESCC(=O)NC(CSC(=O)C(C)C)C(=O)O
InChIInChI=1S/C9H15NO4S/c1-5(2)9(14)15-4-7(8(12)13)10-6(3)11/h5,7H,4H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyTUOAOHCCNBRAJM-UHFFFAOYSA-N
XLogP0.49
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-acetamido-3-[(2S)-2-acetamido-3-sulfopropanoyl]sulfanylpropanoic acid
CID 57304423
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
(2R)-2-acetamido-3-[(E)-4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-4-oxobut-2-enoyl]sulfanylpropanoic acid
CID 129026297
(2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid
CID 40642510
2-acetamido-3-(2-hydroxypropylsulfanyl)propanoic acid;dihydrate
CID 76518973
(2R)-2-acetamido-3-(2-methylprop-2-enoylsulfanyl)propanoic acid
CID 139441407
(2S)-2-acetamido-3-hydroxysulfanylpropanoic acid
CID 177062913
(2S)-2-acetamido-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid
CID 126705122
2-acetamido-3-(1,2-dichloroethenylsulfanyl)propanoic acid
CID 71333289
(2R)-2-acetamido-3-(2-methylpentylsulfanyl)propanoic acid
CID 107774664
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671
(2R)-2-acetamido-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpropanoic acid
CID 107774480

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(2-methylpropanoylsulfanyl)propanoic acid?
The IUPAC name of 2-acetamido-3-(2-methylpropanoylsulfanyl)propanoic acid (CID 58429801) is 2-acetamido-3-(2-methylpropanoylsulfanyl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(2-methylpropanoylsulfanyl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(2-methylpropanoylsulfanyl)propanoic acid is CC(=O)NC(CSC(=O)C(C)C)C(=O)O.
What is the InChIKey of 2-acetamido-3-(2-methylpropanoylsulfanyl)propanoic acid?
The InChIKey is TUOAOHCCNBRAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-5(2)9(14)15-4-7(8(12)13)10-6(3)11/h5,7H,4H2,1-3H3,(H,10,11)(H,12,13).
What are the key properties of 2-acetamido-3-(2-methylpropanoylsulfanyl)propanoic acid?
2-acetamido-3-(2-methylpropanoylsulfanyl)propanoic acid has a molecular weight of 233.29 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(2-methylpropanoylsulfanyl)propanoic acid is sourced from PubChem (CID 58429801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).