(2R)-3-(2,2-dimethylpropylsulfanyl)-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]propanoic acid

C13H25NO4S — CID 146579790

IUPAC(2R)-3-(2,2-dimethylpropylsulfanyl)-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]propanoic acid
SMILESCC(C)(C)CSC[C@H](NC(=O)C(C)(C)CO)C(=O)O
InChIInChI=1S/C13H25NO4S/c1-12(2,3)8-19-6-9(10(16)17)14-11(18)13(4,5)7-15/h9,15H,6-8H2,1-5H3,(H,14,18)(H,16,17)/t9-/m0/s1
InChIKeyXQQACDVYYSYMJV-VIFPVBQESA-N
MW291.41 g/mol
LogP1.35
Rot. Bonds7

About (2R)-3-(2,2-dimethylpropylsulfanyl)-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]propanoic acid

(2R)-3-(2,2-dimethylpropylsulfanyl)-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]propanoic acid (PubChem CID 146579790) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is (2R)-3-(2,2-dimethylpropylsulfanyl)-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(2,2-dimethylpropylsulfanyl)-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]propanoic acid
PubChem CID146579790
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Name(2R)-3-(2,2-dimethylpropylsulfanyl)-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]propanoic acid
SMILESCC(C)(C)CSC[C@H](NC(=O)C(C)(C)CO)C(=O)O
InChIInChI=1S/C13H25NO4S/c1-12(2,3)8-19-6-9(10(16)17)14-11(18)13(4,5)7-15/h9,15H,6-8H2,1-5H3,(H,14,18)(H,16,17)/t9-/m0/s1
InChIKeyXQQACDVYYSYMJV-VIFPVBQESA-N
XLogP1.35
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2,2-dimethylpropylsulfanyl)-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]propanoic acid?
The IUPAC name of (2R)-3-(2,2-dimethylpropylsulfanyl)-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]propanoic acid (CID 146579790) is (2R)-3-(2,2-dimethylpropylsulfanyl)-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]propanoic acid.
What is the SMILES notation for (2R)-3-(2,2-dimethylpropylsulfanyl)-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]propanoic acid?
The canonical SMILES for (2R)-3-(2,2-dimethylpropylsulfanyl)-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]propanoic acid is CC(C)(C)CSC[C@H](NC(=O)C(C)(C)CO)C(=O)O.
What is the InChIKey of (2R)-3-(2,2-dimethylpropylsulfanyl)-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]propanoic acid?
The InChIKey is XQQACDVYYSYMJV-VIFPVBQESA-N. The full InChI is InChI=1S/C13H25NO4S/c1-12(2,3)8-19-6-9(10(16)17)14-11(18)13(4,5)7-15/h9,15H,6-8H2,1-5H3,(H,14,18)(H,16,17)/t9-/m0/s1.
What are the key properties of (2R)-3-(2,2-dimethylpropylsulfanyl)-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]propanoic acid?
(2R)-3-(2,2-dimethylpropylsulfanyl)-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]propanoic acid has a molecular weight of 291.41 g/mol, XLogP of 1.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2,2-dimethylpropylsulfanyl)-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]propanoic acid is sourced from PubChem (CID 146579790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).