(2S)-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]pentanoic acid

C10H19NO5S — CID 107564506

IUPAC(2S)-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]pentanoic acid
SMILESCCC[C@H](NC(=O)C(C)(C)S(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H19NO5S/c1-5-6-7(8(12)13)11-9(14)10(2,3)17(4,15)16/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/t7-/m0/s1
InChIKeyXLYYXJUBCKVNDX-ZETCQYMHSA-N
MW265.33 g/mol
LogP0.18
Rot. Bonds6

About (2S)-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]pentanoic acid

(2S)-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]pentanoic acid (PubChem CID 107564506) has the molecular formula C10H19NO5S and a molecular weight of 265.33 g/mol. Its IUPAC name is (2S)-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]pentanoic acid
PubChem CID107564506
Molecular FormulaC10H19NO5S
Molecular Weight265.33 g/mol
Exact Mass265.10
IUPAC Name(2S)-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]pentanoic acid
SMILESCCC[C@H](NC(=O)C(C)(C)S(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H19NO5S/c1-5-6-7(8(12)13)11-9(14)10(2,3)17(4,15)16/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/t7-/m0/s1
InChIKeyXLYYXJUBCKVNDX-ZETCQYMHSA-N
XLogP0.18
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]propanoic acid
CID 80750513
2-[(2-amino-2-methylbutanoyl)amino]pentanoic acid
CID 79805263
2-(2,2-dimethylpropanoylamino)-4-ethylsulfonylbutanoic acid
CID 108731672
(2S)-2-[(2-amino-2-methylpentanoyl)amino]pentanoic acid
CID 103869776
2-(3,3-dimethylbutanoylamino)pentanoic acid
CID 43631047
4-ethylsulfonyl-2-[(2,2,2-trichloroacetyl)amino]butanoic acid
CID 108731643
benzene;2-(methanesulfonamido)pentanoic acid
CID 68896483
2-(tert-butylsulfamoylamino)pentanoic acid
CID 114805519
(2R)-2-(2,2-dimethylpropylcarbamoylamino)pentanoic acid
CID 107566318
2-[(2-amino-4-methylsulfonylbutanoyl)amino]pentanoic acid
CID 61161610
(2R)-2-(butanoylamino)pentanoic acid
CID 107562849
2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]pentanoic acid
CID 83041307

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]pentanoic acid?
The IUPAC name of (2S)-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]pentanoic acid (CID 107564506) is (2S)-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]pentanoic acid?
The canonical SMILES for (2S)-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]pentanoic acid is CCC[C@H](NC(=O)C(C)(C)S(C)(=O)=O)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]pentanoic acid?
The InChIKey is XLYYXJUBCKVNDX-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H19NO5S/c1-5-6-7(8(12)13)11-9(14)10(2,3)17(4,15)16/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]pentanoic acid?
(2S)-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]pentanoic acid has a molecular weight of 265.33 g/mol, XLogP of 0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]pentanoic acid is sourced from PubChem (CID 107564506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).