2-(2,4-dimethylpent-4-enoylamino)-3-methylbutanoic acid

C12H21NO3 — CID 120684429

IUPAC2-(2,4-dimethylpent-4-enoylamino)-3-methylbutanoic acid
SMILESC=C(C)CC(C)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C12H21NO3/c1-7(2)6-9(5)11(14)13-10(8(3)4)12(15)16/h8-10H,1,6H2,2-5H3,(H,13,14)(H,15,16)
InChIKeyHEVGHJFOVPKHMU-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.81
Rot. Bonds6

About 2-(2,4-dimethylpent-4-enoylamino)-3-methylbutanoic acid

2-(2,4-dimethylpent-4-enoylamino)-3-methylbutanoic acid (PubChem CID 120684429) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-(2,4-dimethylpent-4-enoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(2,4-dimethylpent-4-enoylamino)-3-methylbutanoic acid
PubChem CID120684429
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-(2,4-dimethylpent-4-enoylamino)-3-methylbutanoic acid
SMILESC=C(C)CC(C)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C12H21NO3/c1-7(2)6-9(5)11(14)13-10(8(3)4)12(15)16/h8-10H,1,6H2,2-5H3,(H,13,14)(H,15,16)
InChIKeyHEVGHJFOVPKHMU-UHFFFAOYSA-N
XLogP1.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.81
H-Bond Donors ≤ 52
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-methyl-3-(methylamino)propanoyl]amino]butanoic acid
CID 79202638
3-methyl-2-(2-methylpentanoylamino)butanoic acid
CID 43209765
2-[(3-methoxy-2-methylpropanoyl)amino]-3-methylbutanoic acid
CID 119170014
(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 6997293
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 101151664
4-(2,4-dimethylpent-4-enoylamino)-3-methylbutanoic acid
CID 120689729
(2S)-2-[[(2S)-3-carboxy-2-[deuterio(methyl)amino]propanoyl]amino]-3-methylbutanoic acid
CID 139743955
(2S)-2-(2-carboxypropanoylamino)-3-methylbutanoic acid
CID 122065069
(2S)-3-methyl-2-(2-methylundecanoylamino)butanoic acid
CID 89211028
2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoic acid
CID 71336736
2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 65227476
(2S)-2,4-dimethyl-N-[(1S)-1-phenylethyl]pent-4-enamide
CID 135041041

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylpent-4-enoylamino)-3-methylbutanoic acid?
The IUPAC name of 2-(2,4-dimethylpent-4-enoylamino)-3-methylbutanoic acid (CID 120684429) is 2-(2,4-dimethylpent-4-enoylamino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(2,4-dimethylpent-4-enoylamino)-3-methylbutanoic acid?
The canonical SMILES for 2-(2,4-dimethylpent-4-enoylamino)-3-methylbutanoic acid is C=C(C)CC(C)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-(2,4-dimethylpent-4-enoylamino)-3-methylbutanoic acid?
The InChIKey is HEVGHJFOVPKHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-7(2)6-9(5)11(14)13-10(8(3)4)12(15)16/h8-10H,1,6H2,2-5H3,(H,13,14)(H,15,16).
What are the key properties of 2-(2,4-dimethylpent-4-enoylamino)-3-methylbutanoic acid?
2-(2,4-dimethylpent-4-enoylamino)-3-methylbutanoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylpent-4-enoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 120684429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).