3-(3-cyclopropylpropanoylamino)-3-methylpentanoic acid

C12H21NO3 — CID 115730882

IUPAC3-(3-cyclopropylpropanoylamino)-3-methylpentanoic acid
SMILESCCC(C)(CC(=O)O)NC(=O)CCC1CC1
InChIInChI=1S/C12H21NO3/c1-3-12(2,8-11(15)16)13-10(14)7-6-9-4-5-9/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyJCKCRDIYWBIJSO-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.94
Rot. Bonds7

About 3-(3-cyclopropylpropanoylamino)-3-methylpentanoic acid

3-(3-cyclopropylpropanoylamino)-3-methylpentanoic acid (PubChem CID 115730882) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 3-(3-cyclopropylpropanoylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name3-(3-cyclopropylpropanoylamino)-3-methylpentanoic acid
PubChem CID115730882
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name3-(3-cyclopropylpropanoylamino)-3-methylpentanoic acid
SMILESCCC(C)(CC(=O)O)NC(=O)CCC1CC1
InChIInChI=1S/C12H21NO3/c1-3-12(2,8-11(15)16)13-10(14)7-6-9-4-5-9/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyJCKCRDIYWBIJSO-UHFFFAOYSA-N
XLogP1.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-3-[3-(5-methyloxolan-2-yl)propanoylamino]pentanoic acid
CID 119215818
(3R)-3-methyl-3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]pentanoic acid
CID 129446298
(3R)-3-methyl-3-[[(1S,2R,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]pentanoic acid
CID 98891185
(3R)-3-[[(1S,2S)-2-cyclopropylcyclopropanecarbonyl]amino]-3-methylpentanoic acid
CID 125148612
4-(3-cyclopentylpropanoylamino)-4-methylpentanoic acid
CID 62041962
2-(cyclopropylmethylamino)-N-(3-methylpentan-3-yl)acetamide;hydrochloride
CID 119785992
2-[3-(4-aminocyclohexyl)propanoylamino]-2-methylpropanamide
CID 62782083
3-methyl-3-[4-(2-phenylethoxy)butanoylamino]pentanoic acid
CID 75429166
3-methyl-3-(3-thiophen-3-ylpropanoylamino)pentanoic acid
CID 75482441
1-cyclopropyl-4-hydroxy-4-methylhexan-3-one
CID 103446812
3-methyl-3-(2-methylbutanoylamino)pentanoic acid
CID 84589310
2-cyclopropyl-N-(1-hydroxy-3-methylpentan-3-yl)acetamide
CID 103945988

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopropylpropanoylamino)-3-methylpentanoic acid?
The IUPAC name of 3-(3-cyclopropylpropanoylamino)-3-methylpentanoic acid (CID 115730882) is 3-(3-cyclopropylpropanoylamino)-3-methylpentanoic acid.
What is the SMILES notation for 3-(3-cyclopropylpropanoylamino)-3-methylpentanoic acid?
The canonical SMILES for 3-(3-cyclopropylpropanoylamino)-3-methylpentanoic acid is CCC(C)(CC(=O)O)NC(=O)CCC1CC1.
What is the InChIKey of 3-(3-cyclopropylpropanoylamino)-3-methylpentanoic acid?
The InChIKey is JCKCRDIYWBIJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-3-12(2,8-11(15)16)13-10(14)7-6-9-4-5-9/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-(3-cyclopropylpropanoylamino)-3-methylpentanoic acid?
3-(3-cyclopropylpropanoylamino)-3-methylpentanoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopropylpropanoylamino)-3-methylpentanoic acid is sourced from PubChem (CID 115730882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).