2-methyl-2-(3-methylbut-2-enylcarbamoylamino)pentanoic acid

C12H22N2O3 — CID 106191134

IUPAC2-methyl-2-(3-methylbut-2-enylcarbamoylamino)pentanoic acid
SMILESCCCC(C)(NC(=O)NCC=C(C)C)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-5-7-12(4,10(15)16)14-11(17)13-8-6-9(2)3/h6H,5,7-8H2,1-4H3,(H,15,16)(H2,13,14,17)
InChIKeyCDMVUNBMRNYKDX-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.90
Rot. Bonds6

About 2-methyl-2-(3-methylbut-2-enylcarbamoylamino)pentanoic acid

2-methyl-2-(3-methylbut-2-enylcarbamoylamino)pentanoic acid (PubChem CID 106191134) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-methyl-2-(3-methylbut-2-enylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-(3-methylbut-2-enylcarbamoylamino)pentanoic acid
PubChem CID106191134
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name2-methyl-2-(3-methylbut-2-enylcarbamoylamino)pentanoic acid
SMILESCCCC(C)(NC(=O)NCC=C(C)C)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-5-7-12(4,10(15)16)14-11(17)13-8-6-9(2)3/h6H,5,7-8H2,1-4H3,(H,15,16)(H2,13,14,17)
InChIKeyCDMVUNBMRNYKDX-UHFFFAOYSA-N
XLogP1.90
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 ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-methyl-2-(2-methylhex-5-en-2-ylcarbamoylamino)butanoic acid
CID 57617178
(2S)-4-methyl-2-(prop-2-enylcarbamoylamino)pentanoate
CID 2021272
(2S)-4-methyl-2-(prop-2-enylcarbamoylamino)pentanoic acid
CID 2021273
(2S,3R)-3-methyl-2-(prop-2-enylcarbamoylamino)pentanoic acid
CID 2025663
4-Methyl-2-(prop-2-enylcarbamoylamino)pentanoic acid
CID 4386041
3-Methyl-2-(prop-2-enylcarbamoylamino)pentanoic acid
CID 4437358
(2S,3R)-2-(3-allylureido)-3-methylpentanoic acid
CID 17575141
2-Methyl-2-(3-methylbut-2-enylcarbamoylamino)propanoic acid
CID 24689396
4-Methyl-2-(3-methylbut-2-enylcarbamoylamino)pentanoic acid
CID 24689398
3-Methyl-2-(3-methylbut-2-enylcarbamoylamino)butanoic acid
CID 24690298
2-[[(E)-but-2-enyl]carbamoylamino]pentanoic acid
CID 24690641
2-(2-Methylprop-2-enylcarbamoylamino)pentanoic acid
CID 24691938

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-methylbut-2-enylcarbamoylamino)pentanoic acid?
The IUPAC name of 2-methyl-2-(3-methylbut-2-enylcarbamoylamino)pentanoic acid (CID 106191134) is 2-methyl-2-(3-methylbut-2-enylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 2-methyl-2-(3-methylbut-2-enylcarbamoylamino)pentanoic acid?
The canonical SMILES for 2-methyl-2-(3-methylbut-2-enylcarbamoylamino)pentanoic acid is CCCC(C)(NC(=O)NCC=C(C)C)C(=O)O.
What is the InChIKey of 2-methyl-2-(3-methylbut-2-enylcarbamoylamino)pentanoic acid?
The InChIKey is CDMVUNBMRNYKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-5-7-12(4,10(15)16)14-11(17)13-8-6-9(2)3/h6H,5,7-8H2,1-4H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-methyl-2-(3-methylbut-2-enylcarbamoylamino)pentanoic acid?
2-methyl-2-(3-methylbut-2-enylcarbamoylamino)pentanoic acid has a molecular weight of 242.32 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-methylbut-2-enylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 106191134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).