3-methyl-4-(4-methylpentan-2-ylamino)but-2-enoic acid

C11H21NO2 — CID 103237652

IUPAC3-methyl-4-(4-methylpentan-2-ylamino)but-2-enoic acid
SMILESCC(=CC(=O)O)CNC(C)CC(C)C
InChIInChI=1S/C11H21NO2/c1-8(2)5-10(4)12-7-9(3)6-11(13)14/h6,8,10,12H,5,7H2,1-4H3,(H,13,14)
InChIKeyRSMWNFKJNZRYBI-UHFFFAOYSA-N
MW199.29 g/mol
LogP2.04
Rot. Bonds6

About 3-methyl-4-(4-methylpentan-2-ylamino)but-2-enoic acid

3-methyl-4-(4-methylpentan-2-ylamino)but-2-enoic acid (PubChem CID 103237652) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 3-methyl-4-(4-methylpentan-2-ylamino)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(4-methylpentan-2-ylamino)but-2-enoic acid
PubChem CID103237652
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name3-methyl-4-(4-methylpentan-2-ylamino)but-2-enoic acid
SMILESCC(=CC(=O)O)CNC(C)CC(C)C
InChIInChI=1S/C11H21NO2/c1-8(2)5-10(4)12-7-9(3)6-11(13)14/h6,8,10,12H,5,7H2,1-4H3,(H,13,14)
InChIKeyRSMWNFKJNZRYBI-UHFFFAOYSA-N
XLogP2.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.04
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-4-(4-methylpentan-2-ylamino)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(4-methylpentan-2-ylamino)but-2-enoic acid (CID 103237652) is 3-methyl-4-(4-methylpentan-2-ylamino)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(4-methylpentan-2-ylamino)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(4-methylpentan-2-ylamino)but-2-enoic acid is CC(=CC(=O)O)CNC(C)CC(C)C.
What is the InChIKey of 3-methyl-4-(4-methylpentan-2-ylamino)but-2-enoic acid?
The InChIKey is RSMWNFKJNZRYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-8(2)5-10(4)12-7-9(3)6-11(13)14/h6,8,10,12H,5,7H2,1-4H3,(H,13,14).
What are the key properties of 3-methyl-4-(4-methylpentan-2-ylamino)but-2-enoic acid?
3-methyl-4-(4-methylpentan-2-ylamino)but-2-enoic acid has a molecular weight of 199.29 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-methylpentan-2-ylamino)but-2-enoic acid is sourced from PubChem (CID 103237652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).