(2S)-4-methyl-2-[[2-(2-methylpropylsulfonyl)acetyl]amino]pentanoic acid

C12H23NO5S — CID 119361439

IUPAC(2S)-4-methyl-2-[[2-(2-methylpropylsulfonyl)acetyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CS(=O)(=O)CC(C)C)C(=O)O
InChIInChI=1S/C12H23NO5S/c1-8(2)5-10(12(15)16)13-11(14)7-19(17,18)6-9(3)4/h8-10H,5-7H2,1-4H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKeyXOVSPAUXYOIQFJ-JTQLQIEISA-N
MW293.38 g/mol
LogP0.67
Rot. Bonds8

About (2S)-4-methyl-2-[[2-(2-methylpropylsulfonyl)acetyl]amino]pentanoic acid

(2S)-4-methyl-2-[[2-(2-methylpropylsulfonyl)acetyl]amino]pentanoic acid (PubChem CID 119361439) has the molecular formula C12H23NO5S and a molecular weight of 293.38 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[2-(2-methylpropylsulfonyl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[2-(2-methylpropylsulfonyl)acetyl]amino]pentanoic acid
PubChem CID119361439
Molecular FormulaC12H23NO5S
Molecular Weight293.38 g/mol
Exact Mass293.13
IUPAC Name(2S)-4-methyl-2-[[2-(2-methylpropylsulfonyl)acetyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CS(=O)(=O)CC(C)C)C(=O)O
InChIInChI=1S/C12H23NO5S/c1-8(2)5-10(12(15)16)13-11(14)7-19(17,18)6-9(3)4/h8-10H,5-7H2,1-4H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKeyXOVSPAUXYOIQFJ-JTQLQIEISA-N
XLogP0.67
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2-methylpropylsulfonyl)acetyl]amino]butanoic acid
CID 119223785
(2R)-4-methyl-2-[3-(2-methylpropylsulfonyl)propanoylamino]pentanoic acid
CID 119363310
(2S)-4-methyl-2-[(2-propan-2-ylsulfonylacetyl)amino]pentanoic acid
CID 119361403
2-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid
CID 64914330
(2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoic acid
CID 2795110
(2S)-4-methyl-2-(4-sulfobutanoylamino)pentanoic acid
CID 138523569
(2S)-2-(3,4-dimethylpentanoylamino)-4-methylpentanoic acid
CID 119361522
(2S)-2-(3-aminobutanoylamino)-4-methylpentanoic acid
CID 56645624
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
(2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid
CID 171116901
(2S)-4-methyl-2-(octanoylamino)pentanoic acid
CID 15021466
(2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid
CID 54331833

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[2-(2-methylpropylsulfonyl)acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[2-(2-methylpropylsulfonyl)acetyl]amino]pentanoic acid (CID 119361439) is (2S)-4-methyl-2-[[2-(2-methylpropylsulfonyl)acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[2-(2-methylpropylsulfonyl)acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[2-(2-methylpropylsulfonyl)acetyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)CS(=O)(=O)CC(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[2-(2-methylpropylsulfonyl)acetyl]amino]pentanoic acid?
The InChIKey is XOVSPAUXYOIQFJ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23NO5S/c1-8(2)5-10(12(15)16)13-11(14)7-19(17,18)6-9(3)4/h8-10H,5-7H2,1-4H3,(H,13,14)(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[2-(2-methylpropylsulfonyl)acetyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[2-(2-methylpropylsulfonyl)acetyl]amino]pentanoic acid has a molecular weight of 293.38 g/mol, XLogP of 0.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[2-(2-methylpropylsulfonyl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 119361439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).