2-methyl-3-(2-methylsulfanylpropanoylamino)propanoic acid

C8H15NO3S — CID 115731422

IUPAC2-methyl-3-(2-methylsulfanylpropanoylamino)propanoic acid
SMILESCSC(C)C(=O)NCC(C)C(=O)O
InChIInChI=1S/C8H15NO3S/c1-5(8(11)12)4-9-7(10)6(2)13-3/h5-6H,4H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyUPBDPQFRSQLLBZ-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.57
Rot. Bonds5

About 2-methyl-3-(2-methylsulfanylpropanoylamino)propanoic acid

2-methyl-3-(2-methylsulfanylpropanoylamino)propanoic acid (PubChem CID 115731422) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 2-methyl-3-(2-methylsulfanylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(2-methylsulfanylpropanoylamino)propanoic acid
PubChem CID115731422
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name2-methyl-3-(2-methylsulfanylpropanoylamino)propanoic acid
SMILESCSC(C)C(=O)NCC(C)C(=O)O
InChIInChI=1S/C8H15NO3S/c1-5(8(11)12)4-9-7(10)6(2)13-3/h5-6H,4H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyUPBDPQFRSQLLBZ-UHFFFAOYSA-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-methyl-N-[2-(2-methylsulfanylpropanoylamino)ethyl]propanamide
CID 71941856
2-methylsulfanyl-N-propylpropanamide
CID 131085433
2-methylsulfanyl-N-(2-phenylsulfanylpropyl)propanamide
CID 71994113
(2S)-4-methyl-2-(2-methylsulfanylpropanoylamino)pentanoic acid
CID 119361586
3-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoic acid
CID 65228523
2-methyl-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid
CID 63957312
2-(2-methylsulfanylpropanoylamino)propanoic acid
CID 22950848
2-methyl-3-(2-methylsulfanylethylcarbamoylamino)propanoic acid
CID 63957265
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-methylpropanoic acid
CID 62669365
3-[(2-aminoacetyl)amino]-2-methylpropanoic acid
CID 62675013
3-(ethylcarbamoylamino)-2-methylpropanoic acid
CID 62674990
N-methyl-2-methylsulfanylpropanamide
CID 55208447

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-methylsulfanylpropanoylamino)propanoic acid?
The IUPAC name of 2-methyl-3-(2-methylsulfanylpropanoylamino)propanoic acid (CID 115731422) is 2-methyl-3-(2-methylsulfanylpropanoylamino)propanoic acid.
What is the SMILES notation for 2-methyl-3-(2-methylsulfanylpropanoylamino)propanoic acid?
The canonical SMILES for 2-methyl-3-(2-methylsulfanylpropanoylamino)propanoic acid is CSC(C)C(=O)NCC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-(2-methylsulfanylpropanoylamino)propanoic acid?
The InChIKey is UPBDPQFRSQLLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-5(8(11)12)4-9-7(10)6(2)13-3/h5-6H,4H2,1-3H3,(H,9,10)(H,11,12).
What are the key properties of 2-methyl-3-(2-methylsulfanylpropanoylamino)propanoic acid?
2-methyl-3-(2-methylsulfanylpropanoylamino)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 2-methyl-3-(2-methylsulfanylpropanoylamino)propanoic acid is sourced from PubChem (CID 115731422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).