2-(1-cyclopropylethylcarbamoylamino)-2-ethylbutanoic acid

C12H22N2O3 — CID 79804143

IUPAC2-(1-cyclopropylethylcarbamoylamino)-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)NC(C)C1CC1)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-4-12(5-2,10(15)16)14-11(17)13-8(3)9-6-7-9/h8-9H,4-7H2,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeySNAGEHHGKZZBQP-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.73
Rot. Bonds6

About 2-(1-cyclopropylethylcarbamoylamino)-2-ethylbutanoic acid

2-(1-cyclopropylethylcarbamoylamino)-2-ethylbutanoic acid (PubChem CID 79804143) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-(1-cyclopropylethylcarbamoylamino)-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-(1-cyclopropylethylcarbamoylamino)-2-ethylbutanoic acid
PubChem CID79804143
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name2-(1-cyclopropylethylcarbamoylamino)-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)NC(C)C1CC1)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-4-12(5-2,10(15)16)14-11(17)13-8(3)9-6-7-9/h8-9H,4-7H2,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeySNAGEHHGKZZBQP-UHFFFAOYSA-N
XLogP1.73
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(dicyclopropylmethylcarbamoylamino)-2-ethylbutanoic acid
CID 79804151
4-(1-cyclopropylethylcarbamoylamino)-4-methylpentanoic acid
CID 62047793
2-ethyl-2-(5-methylhexan-2-ylcarbamoylamino)butanoic acid
CID 79804080
2-ethyl-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid
CID 79804484
3-(1-cyclopentylethylcarbamoylamino)-3-methylbutanoic acid
CID 64701514
2-[(1-cyclopropylethylamino)methyl]-2-ethylbutanoic acid
CID 122128509
2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-2-ethylbutanoic acid
CID 79804588
2-(1-cyclopropylethylcarbamoylamino)pentanoic acid
CID 61198675
(2S)-2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid
CID 61198501
2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid
CID 61198672
2-(cyclobutylmethylcarbamoylamino)-2-ethylbutanoic acid
CID 79804222
2-(1-ethoxypropan-2-ylcarbamoylamino)-2-ethylbutanoic acid
CID 79804072

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropylethylcarbamoylamino)-2-ethylbutanoic acid?
The IUPAC name of 2-(1-cyclopropylethylcarbamoylamino)-2-ethylbutanoic acid (CID 79804143) is 2-(1-cyclopropylethylcarbamoylamino)-2-ethylbutanoic acid.
What is the SMILES notation for 2-(1-cyclopropylethylcarbamoylamino)-2-ethylbutanoic acid?
The canonical SMILES for 2-(1-cyclopropylethylcarbamoylamino)-2-ethylbutanoic acid is CCC(CC)(NC(=O)NC(C)C1CC1)C(=O)O.
What is the InChIKey of 2-(1-cyclopropylethylcarbamoylamino)-2-ethylbutanoic acid?
The InChIKey is SNAGEHHGKZZBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-4-12(5-2,10(15)16)14-11(17)13-8(3)9-6-7-9/h8-9H,4-7H2,1-3H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-(1-cyclopropylethylcarbamoylamino)-2-ethylbutanoic acid?
2-(1-cyclopropylethylcarbamoylamino)-2-ethylbutanoic acid has a molecular weight of 242.32 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropylethylcarbamoylamino)-2-ethylbutanoic acid is sourced from PubChem (CID 79804143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).