3-[(2-ethylcyclopropyl)carbamoylamino]-4,4-dimethylpentanoic acid

C13H24N2O3 — CID 114109065

IUPAC3-[(2-ethylcyclopropyl)carbamoylamino]-4,4-dimethylpentanoic acid
SMILESCCC1CC1NC(=O)NC(CC(=O)O)C(C)(C)C
InChIInChI=1S/C13H24N2O3/c1-5-8-6-9(8)14-12(18)15-10(7-11(16)17)13(2,3)4/h8-10H,5-7H2,1-4H3,(H,16,17)(H2,14,15,18)
InChIKeyJIRJFYDJPWCKBI-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.97
Rot. Bonds5

About 3-[(2-ethylcyclopropyl)carbamoylamino]-4,4-dimethylpentanoic acid

3-[(2-ethylcyclopropyl)carbamoylamino]-4,4-dimethylpentanoic acid (PubChem CID 114109065) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-[(2-ethylcyclopropyl)carbamoylamino]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name3-[(2-ethylcyclopropyl)carbamoylamino]-4,4-dimethylpentanoic acid
PubChem CID114109065
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name3-[(2-ethylcyclopropyl)carbamoylamino]-4,4-dimethylpentanoic acid
SMILESCCC1CC1NC(=O)NC(CC(=O)O)C(C)(C)C
InChIInChI=1S/C13H24N2O3/c1-5-8-6-9(8)14-12(18)15-10(7-11(16)17)13(2,3)4/h8-10H,5-7H2,1-4H3,(H,16,17)(H2,14,15,18)
InChIKeyJIRJFYDJPWCKBI-UHFFFAOYSA-N
XLogP1.97
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R,2R)-2-ethylcyclopropyl]-2-hydroxy-2-methylpropanamide
CID 131131449
cis-(1R,3S)-3-[(2-ethylcyclopropyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106320416
3-[[2-(3-ethoxycyclobutyl)acetyl]amino]-4,4-dimethylpentanoic acid
CID 103162128
3-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4,4-dimethylpentanoic acid
CID 83018133
(2S)-2-amino-N-(2-ethylcyclopropyl)-3-methylbutanamide
CID 103796865
5,5-dimethyl-3-[(2-methylcyclopropyl)carbamoylamino]hexanoic acid
CID 113496888
(3R)-4,4-dimethyl-3-(methylamino)pentanoic acid;hydrochloride
CID 170900105
3-(2-ethylsulfinylethylcarbamoylamino)-4,4-dimethylpentanoic acid
CID 113495112
2-chloro-N-[(1R,2R)-2-ethylcyclopropyl]-2,2-difluoroacetamide
CID 130718570
1-(1-hydroxy-4-methylpentan-3-yl)-3-(2-propylcyclopropyl)urea
CID 111509411
N-[(1R,2R)-2-ethylcyclopropyl]-2,3-dimethylbut-2-enamide
CID 130884658
2-[ethyl-[3-[(1-hydroxy-4,4-dimethylpentan-3-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122025575

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylcyclopropyl)carbamoylamino]-4,4-dimethylpentanoic acid?
The IUPAC name of 3-[(2-ethylcyclopropyl)carbamoylamino]-4,4-dimethylpentanoic acid (CID 114109065) is 3-[(2-ethylcyclopropyl)carbamoylamino]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 3-[(2-ethylcyclopropyl)carbamoylamino]-4,4-dimethylpentanoic acid?
The canonical SMILES for 3-[(2-ethylcyclopropyl)carbamoylamino]-4,4-dimethylpentanoic acid is CCC1CC1NC(=O)NC(CC(=O)O)C(C)(C)C.
What is the InChIKey of 3-[(2-ethylcyclopropyl)carbamoylamino]-4,4-dimethylpentanoic acid?
The InChIKey is JIRJFYDJPWCKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-5-8-6-9(8)14-12(18)15-10(7-11(16)17)13(2,3)4/h8-10H,5-7H2,1-4H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[(2-ethylcyclopropyl)carbamoylamino]-4,4-dimethylpentanoic acid?
3-[(2-ethylcyclopropyl)carbamoylamino]-4,4-dimethylpentanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylcyclopropyl)carbamoylamino]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 114109065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).