3-methyl-2-[(2-methylpent-2-enoylamino)methyl]butanoic acid

C12H21NO3 — CID 77061331

IUPAC3-methyl-2-[(2-methylpent-2-enoylamino)methyl]butanoic acid
SMILESCCC=C(C)C(=O)NCC(C(=O)O)C(C)C
InChIInChI=1S/C12H21NO3/c1-5-6-9(4)11(14)13-7-10(8(2)3)12(15)16/h6,8,10H,5,7H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyBIMSYMSEFSVWLG-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.82
Rot. Bonds6

About 3-methyl-2-[(2-methylpent-2-enoylamino)methyl]butanoic acid

3-methyl-2-[(2-methylpent-2-enoylamino)methyl]butanoic acid (PubChem CID 77061331) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 3-methyl-2-[(2-methylpent-2-enoylamino)methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(2-methylpent-2-enoylamino)methyl]butanoic acid
PubChem CID77061331
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name3-methyl-2-[(2-methylpent-2-enoylamino)methyl]butanoic acid
SMILESCCC=C(C)C(=O)NCC(C(=O)O)C(C)C
InChIInChI=1S/C12H21NO3/c1-5-6-9(4)11(14)13-7-10(8(2)3)12(15)16/h6,8,10H,5,7H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyBIMSYMSEFSVWLG-UHFFFAOYSA-N
XLogP1.82
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 ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-methylpent-2-enoylamino)methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[(2-methylpent-2-enoylamino)methyl]butanoic acid (CID 77061331) is 3-methyl-2-[(2-methylpent-2-enoylamino)methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(2-methylpent-2-enoylamino)methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[(2-methylpent-2-enoylamino)methyl]butanoic acid is CCC=C(C)C(=O)NCC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[(2-methylpent-2-enoylamino)methyl]butanoic acid?
The InChIKey is BIMSYMSEFSVWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-5-6-9(4)11(14)13-7-10(8(2)3)12(15)16/h6,8,10H,5,7H2,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 3-methyl-2-[(2-methylpent-2-enoylamino)methyl]butanoic acid?
3-methyl-2-[(2-methylpent-2-enoylamino)methyl]butanoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-methylpent-2-enoylamino)methyl]butanoic acid is sourced from PubChem (CID 77061331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).