(2S)-2-(3,3-dimethylbutanoylamino)-3-methylsulfanylpropanoic acid

C10H19NO3S — CID 87077809

IUPAC(2S)-2-(3,3-dimethylbutanoylamino)-3-methylsulfanylpropanoic acid
SMILESCSC[C@@H](NC(=O)CC(C)(C)C)C(=O)O
InChIInChI=1S/C10H19NO3S/c1-10(2,3)5-8(12)11-7(6-15-4)9(13)14/h7H,5-6H2,1-4H3,(H,11,12)(H,13,14)/t7-/m1/s1
InChIKeyXEYNIVUDFNYKRY-SSDOTTSWSA-N
MW233.33 g/mol
LogP1.36
Rot. Bonds5

About (2S)-2-(3,3-dimethylbutanoylamino)-3-methylsulfanylpropanoic acid

(2S)-2-(3,3-dimethylbutanoylamino)-3-methylsulfanylpropanoic acid (PubChem CID 87077809) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is (2S)-2-(3,3-dimethylbutanoylamino)-3-methylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(3,3-dimethylbutanoylamino)-3-methylsulfanylpropanoic acid
PubChem CID87077809
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name(2S)-2-(3,3-dimethylbutanoylamino)-3-methylsulfanylpropanoic acid
SMILESCSC[C@@H](NC(=O)CC(C)(C)C)C(=O)O
InChIInChI=1S/C10H19NO3S/c1-10(2,3)5-8(12)11-7(6-15-4)9(13)14/h7H,5-6H2,1-4H3,(H,11,12)(H,13,14)/t7-/m1/s1
InChIKeyXEYNIVUDFNYKRY-SSDOTTSWSA-N
XLogP1.36
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 ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,3-dimethylbutanoylamino)pentanoic acid
CID 43631047
(2S)-2-[(3-amino-3-methylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 64677575
(2S)-2-(3,3-dimethylbutanoylamino)-6-(propan-2-ylamino)hexanoic acid
CID 134175354
2-[(2-methylsulfanylacetyl)amino]butanoic acid
CID 43387357
(2R)-2-(methylamino)-3-methylsulfanylpropanoic acid
CID 5288874
(2R)-2-(3,3-dimethylbutanoylamino)-3-(3-methylbut-2-enoxy)propanoic acid
CID 171467336
(2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid
CID 59768729
2-[(3-hydroxy-3-methylbutanoyl)amino]pentanedioic acid
CID 90258530
(2S)-2-[(3-amino-3-methylbutanoyl)amino]pentanedioic acid
CID 64677368
(2R)-4-hydroxy-2-[(2-methylsulfanylacetyl)amino]butanoic acid
CID 107823395
(2S)-4-hydroxy-2-[(2-methylsulfanylacetyl)amino]butanoic acid
CID 107822300
2-cyclohexyl-1-pyrrolidin-1-ylethanone;methyl 2-(3,3-dimethylbutanoylamino)-3-methylsulfanylpropanoate
CID 142041311

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,3-dimethylbutanoylamino)-3-methylsulfanylpropanoic acid?
The IUPAC name of (2S)-2-(3,3-dimethylbutanoylamino)-3-methylsulfanylpropanoic acid (CID 87077809) is (2S)-2-(3,3-dimethylbutanoylamino)-3-methylsulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-(3,3-dimethylbutanoylamino)-3-methylsulfanylpropanoic acid?
The canonical SMILES for (2S)-2-(3,3-dimethylbutanoylamino)-3-methylsulfanylpropanoic acid is CSC[C@@H](NC(=O)CC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-(3,3-dimethylbutanoylamino)-3-methylsulfanylpropanoic acid?
The InChIKey is XEYNIVUDFNYKRY-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-10(2,3)5-8(12)11-7(6-15-4)9(13)14/h7H,5-6H2,1-4H3,(H,11,12)(H,13,14)/t7-/m1/s1.
What are the key properties of (2S)-2-(3,3-dimethylbutanoylamino)-3-methylsulfanylpropanoic acid?
(2S)-2-(3,3-dimethylbutanoylamino)-3-methylsulfanylpropanoic acid has a molecular weight of 233.33 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,3-dimethylbutanoylamino)-3-methylsulfanylpropanoic acid is sourced from PubChem (CID 87077809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).