2-acetamido-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]propanoic acid

C10H20N2O4S — CID 106247273

IUPAC2-acetamido-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]propanoic acid
SMILESCSCC(C)(O)CNCC(NC(C)=O)C(=O)O
InChIInChI=1S/C10H20N2O4S/c1-7(13)12-8(9(14)15)4-11-5-10(2,16)6-17-3/h8,11,16H,4-6H2,1-3H3,(H,12,13)(H,14,15)
InChIKeySWMBIELXNASIRI-UHFFFAOYSA-N
MW264.35 g/mol
LogP-0.72
Rot. Bonds8

About 2-acetamido-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]propanoic acid

2-acetamido-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]propanoic acid (PubChem CID 106247273) has the molecular formula C10H20N2O4S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-acetamido-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]propanoic acid
PubChem CID106247273
Molecular FormulaC10H20N2O4S
Molecular Weight264.35 g/mol
Exact Mass264.11
IUPAC Name2-acetamido-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]propanoic acid
SMILESCSCC(C)(O)CNCC(NC(C)=O)C(=O)O
InChIInChI=1S/C10H20N2O4S/c1-7(13)12-8(9(14)15)4-11-5-10(2,16)6-17-3/h8,11,16H,4-6H2,1-3H3,(H,12,13)(H,14,15)
InChIKeySWMBIELXNASIRI-UHFFFAOYSA-N
XLogP-0.72
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-acetamido-3-(2,2-dimethylpropylamino)propanoic acid
CID 64583872
2-acetamido-3-[(2-methyl-2-phenylpropyl)amino]propanoic acid
CID 64582261
2-acetamido-3-(2-methylprop-2-enylamino)propanoic acid
CID 114616873
3-[(2-hydroxy-2-methylbutyl)amino]-2-methylpropanoic acid
CID 65111531
2-acetamido-3-[(4-hydroxy-2-methylbutyl)amino]propanoic acid
CID 66107045
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
CID 170843089
CID 170843089
2-acetamido-3-(4,4,4-trifluorobutylamino)propanoic acid
CID 115518169
5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-3-methyl-5-oxopentanoic acid
CID 106244340
2-acetamido-3-[[3-(methylamino)-3-oxopropyl]amino]propanoic acid
CID 64581277
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
2-acetamido-3-[3-[methyl(propan-2-yl)amino]propylamino]propanoic acid
CID 106036472

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]propanoic acid?
The IUPAC name of 2-acetamido-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]propanoic acid (CID 106247273) is 2-acetamido-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]propanoic acid?
The canonical SMILES for 2-acetamido-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]propanoic acid is CSCC(C)(O)CNCC(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]propanoic acid?
The InChIKey is SWMBIELXNASIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4S/c1-7(13)12-8(9(14)15)4-11-5-10(2,16)6-17-3/h8,11,16H,4-6H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 2-acetamido-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]propanoic acid?
2-acetamido-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]propanoic acid has a molecular weight of 264.35 g/mol, XLogP of -0.72, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]propanoic acid is sourced from PubChem (CID 106247273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).