(2S)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid

C8H15NO3S — CID 103791005

IUPAC(2S)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid
SMILESCSCC(C)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C8H15NO3S/c1-5(4-13-3)7(10)9-6(2)8(11)12/h5-6H,4H2,1-3H3,(H,9,10)(H,11,12)/t5?,6-/m0/s1
InChIKeyQRQQQVARVZQKBJ-GDVGLLTNSA-N
MW205.28 g/mol
LogP0.57
Rot. Bonds5

About (2S)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid

(2S)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid (PubChem CID 103791005) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is (2S)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid
PubChem CID103791005
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name(2S)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid
SMILESCSCC(C)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C8H15NO3S/c1-5(4-13-3)7(10)9-6(2)8(11)12/h5-6H,4H2,1-3H3,(H,9,10)(H,11,12)/t5?,6-/m0/s1
InChIKeyQRQQQVARVZQKBJ-GDVGLLTNSA-N
XLogP0.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-dimethylpentanoylamino)propanoic acid
CID 90967232
2-(2-methylbutanoylamino)propanoic acid
CID 14758658
2-(2-methylsulfanylpropanoylamino)propanoic acid
CID 22950848
2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]propanoic acid
CID 4105432
2-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]propanoic acid
CID 119349017
(2S)-2-[[4-(hydroxyamino)-2-methyl-4-oxobutanoyl]amino]propanoic acid
CID 54252173
(2R)-2-[(3-cyclopentyl-2-methylpropanoyl)amino]propanoic acid
CID 103791111
2-methyl-3-methylsulfanylpropanehydrazide
CID 63580360
(2S)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 6571932
(2R)-2-[(5-amino-2-methylpentanoyl)amino]propanoic acid
CID 103868754
(2R)-2-(but-1-en-2-ylamino)propanoic acid
CID 145082166
2-(2,3-dihydroxypropanoylamino)propanoic acid
CID 86130746

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid (CID 103791005) is (2S)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid is CSCC(C)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid?
The InChIKey is QRQQQVARVZQKBJ-GDVGLLTNSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-5(4-13-3)7(10)9-6(2)8(11)12/h5-6H,4H2,1-3H3,(H,9,10)(H,11,12)/t5?,6-/m0/s1.
What are the key properties of (2S)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid?
(2S)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid has a molecular weight of 205.28 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid is sourced from PubChem (CID 103791005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).