(2R)-4-methyl-2-[3-(2-methylpropylsulfonyl)propanoylamino]pentanoic acid

C13H25NO5S — CID 119363310

IUPAC(2R)-4-methyl-2-[3-(2-methylpropylsulfonyl)propanoylamino]pentanoic acid
SMILESCC(C)C[C@@H](NC(=O)CCS(=O)(=O)CC(C)C)C(=O)O
InChIInChI=1S/C13H25NO5S/c1-9(2)7-11(13(16)17)14-12(15)5-6-20(18,19)8-10(3)4/h9-11H,5-8H2,1-4H3,(H,14,15)(H,16,17)/t11-/m1/s1
InChIKeyGZUJHBVNEJIAHS-LLVKDONJSA-N
MW307.41 g/mol
LogP1.06
Rot. Bonds9

About (2R)-4-methyl-2-[3-(2-methylpropylsulfonyl)propanoylamino]pentanoic acid

(2R)-4-methyl-2-[3-(2-methylpropylsulfonyl)propanoylamino]pentanoic acid (PubChem CID 119363310) has the molecular formula C13H25NO5S and a molecular weight of 307.41 g/mol. Its IUPAC name is (2R)-4-methyl-2-[3-(2-methylpropylsulfonyl)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name(2R)-4-methyl-2-[3-(2-methylpropylsulfonyl)propanoylamino]pentanoic acid
PubChem CID119363310
Molecular FormulaC13H25NO5S
Molecular Weight307.41 g/mol
Exact Mass307.15
IUPAC Name(2R)-4-methyl-2-[3-(2-methylpropylsulfonyl)propanoylamino]pentanoic acid
SMILESCC(C)C[C@@H](NC(=O)CCS(=O)(=O)CC(C)C)C(=O)O
InChIInChI=1S/C13H25NO5S/c1-9(2)7-11(13(16)17)14-12(15)5-6-20(18,19)8-10(3)4/h9-11H,5-8H2,1-4H3,(H,14,15)(H,16,17)/t11-/m1/s1
InChIKeyGZUJHBVNEJIAHS-LLVKDONJSA-N
XLogP1.06
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-methyl-2-[[2-(2-methylpropylsulfonyl)acetyl]amino]pentanoic acid
CID 119361439
(2S)-4-methyl-2-(4-sulfobutanoylamino)pentanoic acid
CID 138523569
(2S)-4-methyl-2-(octanoylamino)pentanoic acid
CID 15021466
(2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid
CID 171116901
(2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid
CID 54331833
(2S)-4-methyl-2-[(2-propan-2-ylsulfonylacetyl)amino]pentanoic acid
CID 119361403
4-methyl-2-(3-methylsulfanylpropanoylamino)pentanoic acid
CID 43183366
2-[[2-(2-methylpropylsulfonyl)acetyl]amino]butanoic acid
CID 119223785
(2S)-2-(3-acetamidopropanoylamino)-4-methylpentanoic acid
CID 61137787
(2R)-2-[(5-amino-4-methylpentanoyl)amino]-4-methylpentanoic acid
CID 82012413
2-[(5-amino-4-methylpentanoyl)amino]-4-methylpentanoic acid
CID 82010708
(2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoic acid
CID 2795110

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[3-(2-methylpropylsulfonyl)propanoylamino]pentanoic acid?
The IUPAC name of (2R)-4-methyl-2-[3-(2-methylpropylsulfonyl)propanoylamino]pentanoic acid (CID 119363310) is (2R)-4-methyl-2-[3-(2-methylpropylsulfonyl)propanoylamino]pentanoic acid.
What is the SMILES notation for (2R)-4-methyl-2-[3-(2-methylpropylsulfonyl)propanoylamino]pentanoic acid?
The canonical SMILES for (2R)-4-methyl-2-[3-(2-methylpropylsulfonyl)propanoylamino]pentanoic acid is CC(C)C[C@@H](NC(=O)CCS(=O)(=O)CC(C)C)C(=O)O.
What is the InChIKey of (2R)-4-methyl-2-[3-(2-methylpropylsulfonyl)propanoylamino]pentanoic acid?
The InChIKey is GZUJHBVNEJIAHS-LLVKDONJSA-N. The full InChI is InChI=1S/C13H25NO5S/c1-9(2)7-11(13(16)17)14-12(15)5-6-20(18,19)8-10(3)4/h9-11H,5-8H2,1-4H3,(H,14,15)(H,16,17)/t11-/m1/s1.
What are the key properties of (2R)-4-methyl-2-[3-(2-methylpropylsulfonyl)propanoylamino]pentanoic acid?
(2R)-4-methyl-2-[3-(2-methylpropylsulfonyl)propanoylamino]pentanoic acid has a molecular weight of 307.41 g/mol, XLogP of 1.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[3-(2-methylpropylsulfonyl)propanoylamino]pentanoic acid is sourced from PubChem (CID 119363310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).