(2S)-3-(1-acetamidoethylsulfanyl)-2,3-dimethylbutanoic acid

C10H19NO3S — CID 154517344

IUPAC(2S)-3-(1-acetamidoethylsulfanyl)-2,3-dimethylbutanoic acid
SMILESCC(=O)NC(C)SC(C)(C)[C@@H](C)C(=O)O
InChIInChI=1S/C10H19NO3S/c1-6(9(13)14)10(4,5)15-8(3)11-7(2)12/h6,8H,1-5H3,(H,11,12)(H,13,14)/t6-,8?/m0/s1
InChIKeyYSTYBTGDENOLKV-UUEFVBAFSA-N
MW233.33 g/mol
LogP1.70
Rot. Bonds5

About (2S)-3-(1-acetamidoethylsulfanyl)-2,3-dimethylbutanoic acid

(2S)-3-(1-acetamidoethylsulfanyl)-2,3-dimethylbutanoic acid (PubChem CID 154517344) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is (2S)-3-(1-acetamidoethylsulfanyl)-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-3-(1-acetamidoethylsulfanyl)-2,3-dimethylbutanoic acid
PubChem CID154517344
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name(2S)-3-(1-acetamidoethylsulfanyl)-2,3-dimethylbutanoic acid
SMILESCC(=O)NC(C)SC(C)(C)[C@@H](C)C(=O)O
InChIInChI=1S/C10H19NO3S/c1-6(9(13)14)10(4,5)15-8(3)11-7(2)12/h6,8H,1-5H3,(H,11,12)(H,13,14)/t6-,8?/m0/s1
InChIKeyYSTYBTGDENOLKV-UUEFVBAFSA-N
XLogP1.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 21348881
5-[2-(Propanoylamino)ethylsulfanyl]pentanoic acid
CID 57218903
(2R)-3-(acetamidomethylsulfanyl)-2,3-dimethylbutanoic acid
CID 58153259
2-[1-(Butanoylamino)propylsulfanyl]acetic acid
CID 87960749
2-[1-(Butanoylamino)butylsulfanyl]acetic acid
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4-Methylsulfanyl-2-[(4-methylsulfanylbutanoylamino)methyl]butanoic acid
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CID 118441614

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1-acetamidoethylsulfanyl)-2,3-dimethylbutanoic acid?
The IUPAC name of (2S)-3-(1-acetamidoethylsulfanyl)-2,3-dimethylbutanoic acid (CID 154517344) is (2S)-3-(1-acetamidoethylsulfanyl)-2,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-3-(1-acetamidoethylsulfanyl)-2,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-3-(1-acetamidoethylsulfanyl)-2,3-dimethylbutanoic acid is CC(=O)NC(C)SC(C)(C)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-3-(1-acetamidoethylsulfanyl)-2,3-dimethylbutanoic acid?
The InChIKey is YSTYBTGDENOLKV-UUEFVBAFSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-6(9(13)14)10(4,5)15-8(3)11-7(2)12/h6,8H,1-5H3,(H,11,12)(H,13,14)/t6-,8?/m0/s1.
What are the key properties of (2S)-3-(1-acetamidoethylsulfanyl)-2,3-dimethylbutanoic acid?
(2S)-3-(1-acetamidoethylsulfanyl)-2,3-dimethylbutanoic acid has a molecular weight of 233.33 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1-acetamidoethylsulfanyl)-2,3-dimethylbutanoic acid is sourced from PubChem (CID 154517344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).