4-methyl-4-[[2-[1-(methylsulfonylmethyl)cyclopropyl]acetyl]amino]pentanoic acid

C13H23NO5S — CID 119357761

IUPAC4-methyl-4-[[2-[1-(methylsulfonylmethyl)cyclopropyl]acetyl]amino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CC1(CS(C)(=O)=O)CC1
InChIInChI=1S/C13H23NO5S/c1-12(2,5-4-11(16)17)14-10(15)8-13(6-7-13)9-20(3,18)19/h4-9H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyGIMHHIZUTCBCSP-UHFFFAOYSA-N
MW305.40 g/mol
LogP0.96
Rot. Bonds8

About 4-methyl-4-[[2-[1-(methylsulfonylmethyl)cyclopropyl]acetyl]amino]pentanoic acid

4-methyl-4-[[2-[1-(methylsulfonylmethyl)cyclopropyl]acetyl]amino]pentanoic acid (PubChem CID 119357761) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-methyl-4-[[2-[1-(methylsulfonylmethyl)cyclopropyl]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[[2-[1-(methylsulfonylmethyl)cyclopropyl]acetyl]amino]pentanoic acid
PubChem CID119357761
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Name4-methyl-4-[[2-[1-(methylsulfonylmethyl)cyclopropyl]acetyl]amino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CC1(CS(C)(=O)=O)CC1
InChIInChI=1S/C13H23NO5S/c1-12(2,5-4-11(16)17)14-10(15)8-13(6-7-13)9-20(3,18)19/h4-9H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyGIMHHIZUTCBCSP-UHFFFAOYSA-N
XLogP0.96
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-4-[[2-(methylsulfamoyl)acetyl]amino]pentanoic acid
CID 119357249
4-methyl-4-(2-methylsulfonylpropanoylamino)pentanoic acid
CID 112700739
4-[3-(ethylamino)propanoylamino]-4-methylpentanoic acid
CID 62836158
N-(dicyclopropylmethyl)-2-[1-(methylsulfonylmethyl)cyclopropyl]acetamide
CID 71925235
4-[3-(1-adamantylcarbamoylamino)propanoylamino]-4-methylpentanoic acid
CID 119204442
4-methyl-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]pentanoic acid
CID 79864148
4-(3-cyclopentylpropanoylamino)-4-methylpentanoic acid
CID 62041962
4-[[1-(methoxymethyl)cyclopropyl]sulfonylamino]-4-methylpentanoic acid
CID 122068754
2-[3-[[2-[1-(methylsulfonylmethyl)cyclopropyl]acetyl]amino]phenyl]acetic acid
CID 119352055
2-[1-(sulfanylmethyl)cyclopropyl]-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 107026915
4-methyl-4-[[4-methyl-4-[[4-methyl-4-[[4-methyl-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 102113261
4-methyl-4-[(4-methyl-4-nitropentanoyl)amino]pentanoic acid
CID 10880301

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[[2-[1-(methylsulfonylmethyl)cyclopropyl]acetyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-4-[[2-[1-(methylsulfonylmethyl)cyclopropyl]acetyl]amino]pentanoic acid (CID 119357761) is 4-methyl-4-[[2-[1-(methylsulfonylmethyl)cyclopropyl]acetyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[[2-[1-(methylsulfonylmethyl)cyclopropyl]acetyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[[2-[1-(methylsulfonylmethyl)cyclopropyl]acetyl]amino]pentanoic acid is CC(C)(CCC(=O)O)NC(=O)CC1(CS(C)(=O)=O)CC1.
What is the InChIKey of 4-methyl-4-[[2-[1-(methylsulfonylmethyl)cyclopropyl]acetyl]amino]pentanoic acid?
The InChIKey is GIMHHIZUTCBCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5S/c1-12(2,5-4-11(16)17)14-10(15)8-13(6-7-13)9-20(3,18)19/h4-9H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 4-methyl-4-[[2-[1-(methylsulfonylmethyl)cyclopropyl]acetyl]amino]pentanoic acid?
4-methyl-4-[[2-[1-(methylsulfonylmethyl)cyclopropyl]acetyl]amino]pentanoic acid has a molecular weight of 305.40 g/mol, XLogP of 0.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[[2-[1-(methylsulfonylmethyl)cyclopropyl]acetyl]amino]pentanoic acid is sourced from PubChem (CID 119357761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).