(2S)-3,3-dimethyl-2-[(2-methylsulfanylacetyl)amino]butanoic acid

C9H17NO3S — CID 61144091

IUPAC(2S)-3,3-dimethyl-2-[(2-methylsulfanylacetyl)amino]butanoic acid
SMILESCSCC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C9H17NO3S/c1-9(2,3)7(8(12)13)10-6(11)5-14-4/h7H,5H2,1-4H3,(H,10,11)(H,12,13)/t7-/m1/s1
InChIKeyVKOLVGCLSHZZRL-SSDOTTSWSA-N
MW219.31 g/mol
LogP0.96
Rot. Bonds4

About (2S)-3,3-dimethyl-2-[(2-methylsulfanylacetyl)amino]butanoic acid

(2S)-3,3-dimethyl-2-[(2-methylsulfanylacetyl)amino]butanoic acid (PubChem CID 61144091) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[(2-methylsulfanylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[(2-methylsulfanylacetyl)amino]butanoic acid
PubChem CID61144091
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name(2S)-3,3-dimethyl-2-[(2-methylsulfanylacetyl)amino]butanoic acid
SMILESCSCC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C9H17NO3S/c1-9(2,3)7(8(12)13)10-6(11)5-14-4/h7H,5H2,1-4H3,(H,10,11)(H,12,13)/t7-/m1/s1
InChIKeyVKOLVGCLSHZZRL-SSDOTTSWSA-N
XLogP0.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-2-[(2-propan-2-ylsulfanylacetyl)amino]butanoic acid
CID 43467677
3,3-dimethyl-2-[(2-prop-2-enylsulfanylacetyl)amino]butanoic acid
CID 115730737
(2R)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoic acid
CID 103926507
3,3-dimethyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid
CID 43467436
(2R)-2-[(3-amino-4,4-dimethylpentanoyl)amino]-3,3-dimethylbutanoic acid
CID 113353116
(2R)-3,3-dimethyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid
CID 103927229
(2S)-3,3-dimethyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid
CID 63960155
2-(3-ethylsulfanylpropanoylamino)-3,3-dimethylbutanoic acid
CID 115730734
2-[(2-methylsulfanylacetyl)amino]butanoic acid
CID 43387357
2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoic acid
CID 43467501
(2S)-2-[(3-methoxy-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid
CID 103018443
2-[3-(tert-butylamino)propanoylamino]-3,3-dimethylbutanoic acid
CID 61161778

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[(2-methylsulfanylacetyl)amino]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[(2-methylsulfanylacetyl)amino]butanoic acid (CID 61144091) is (2S)-3,3-dimethyl-2-[(2-methylsulfanylacetyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[(2-methylsulfanylacetyl)amino]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[(2-methylsulfanylacetyl)amino]butanoic acid is CSCC(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-3,3-dimethyl-2-[(2-methylsulfanylacetyl)amino]butanoic acid?
The InChIKey is VKOLVGCLSHZZRL-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-9(2,3)7(8(12)13)10-6(11)5-14-4/h7H,5H2,1-4H3,(H,10,11)(H,12,13)/t7-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[(2-methylsulfanylacetyl)amino]butanoic acid?
(2S)-3,3-dimethyl-2-[(2-methylsulfanylacetyl)amino]butanoic acid has a molecular weight of 219.31 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[(2-methylsulfanylacetyl)amino]butanoic acid is sourced from PubChem (CID 61144091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).