4-(1-cyclopropylethylcarbamoylamino)-4-methylpentanoic acid

C12H22N2O3 — CID 62047793

IUPAC4-(1-cyclopropylethylcarbamoylamino)-4-methylpentanoic acid
SMILESCC(NC(=O)NC(C)(C)CCC(=O)O)C1CC1
InChIInChI=1S/C12H22N2O3/c1-8(9-4-5-9)13-11(17)14-12(2,3)7-6-10(15)16/h8-9H,4-7H2,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeyDZKFXTPACTZXBJ-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.73
Rot. Bonds6

About 4-(1-cyclopropylethylcarbamoylamino)-4-methylpentanoic acid

4-(1-cyclopropylethylcarbamoylamino)-4-methylpentanoic acid (PubChem CID 62047793) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-(1-cyclopropylethylcarbamoylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name4-(1-cyclopropylethylcarbamoylamino)-4-methylpentanoic acid
PubChem CID62047793
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name4-(1-cyclopropylethylcarbamoylamino)-4-methylpentanoic acid
SMILESCC(NC(=O)NC(C)(C)CCC(=O)O)C1CC1
InChIInChI=1S/C12H22N2O3/c1-8(9-4-5-9)13-11(17)14-12(2,3)7-6-10(15)16/h8-9H,4-7H2,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeyDZKFXTPACTZXBJ-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

3-(1-cyclopentylethylcarbamoylamino)-3-methylbutanoic acid
CID 64701514
2-(1-cyclopropylethylcarbamoylamino)-2-ethylbutanoic acid
CID 79804143
4-[(3-cyclohexyl-2-methylpropanoyl)amino]-4-methylpentanoic acid
CID 119204002
5-(1-cyclopropylethylcarbamoylamino)-5-oxopentanoic acid
CID 43533623
6-(1-cyclopropylethylcarbamoylamino)hexanoic acid
CID 61197551
4-methyl-4-(thiolan-3-ylcarbamoylamino)pentanoic acid
CID 103063967
4-methyl-4-(2,4,4-trimethylpentan-2-ylcarbamoylamino)pentanoic acid
CID 62049861
4-(1-cyclopropylethylcarbamoylamino)-4-phenylbutanoic acid
CID 61197747
4-methyl-4-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
CID 107297600
(2S)-2-(1-cyclohexylethylcarbamoylamino)pentanedioic acid
CID 62406533
4-[3-(cyclopropylamino)propylcarbamoylamino]-4-methylpentanoic acid
CID 62050385
4-methyl-4-(propylcarbamoylamino)pentanoic acid
CID 62043521

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopropylethylcarbamoylamino)-4-methylpentanoic acid?
The IUPAC name of 4-(1-cyclopropylethylcarbamoylamino)-4-methylpentanoic acid (CID 62047793) is 4-(1-cyclopropylethylcarbamoylamino)-4-methylpentanoic acid.
What is the SMILES notation for 4-(1-cyclopropylethylcarbamoylamino)-4-methylpentanoic acid?
The canonical SMILES for 4-(1-cyclopropylethylcarbamoylamino)-4-methylpentanoic acid is CC(NC(=O)NC(C)(C)CCC(=O)O)C1CC1.
What is the InChIKey of 4-(1-cyclopropylethylcarbamoylamino)-4-methylpentanoic acid?
The InChIKey is DZKFXTPACTZXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-8(9-4-5-9)13-11(17)14-12(2,3)7-6-10(15)16/h8-9H,4-7H2,1-3H3,(H,15,16)(H2,13,14,17).
What are the key properties of 4-(1-cyclopropylethylcarbamoylamino)-4-methylpentanoic acid?
4-(1-cyclopropylethylcarbamoylamino)-4-methylpentanoic 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 4-(1-cyclopropylethylcarbamoylamino)-4-methylpentanoic acid is sourced from PubChem (CID 62047793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).