3-amino-2-ethyl-4,4-dimethylpent-2-enoic acid

C9H17NO2 — CID 149433651

IUPAC3-amino-2-ethyl-4,4-dimethylpent-2-enoic acid
SMILESCCC(C(=O)O)=C(N)C(C)(C)C
InChIInChI=1S/C9H17NO2/c1-5-6(8(11)12)7(10)9(2,3)4/h5,10H2,1-4H3,(H,11,12)
InChIKeyJDDHROFWYFXMQE-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.74
Rot. Bonds2

About 3-amino-2-ethyl-4,4-dimethylpent-2-enoic acid

3-amino-2-ethyl-4,4-dimethylpent-2-enoic acid (PubChem CID 149433651) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-amino-2-ethyl-4,4-dimethylpent-2-enoic acid.

Molecular Properties

Compound Name3-amino-2-ethyl-4,4-dimethylpent-2-enoic acid
PubChem CID149433651
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name3-amino-2-ethyl-4,4-dimethylpent-2-enoic acid
SMILESCCC(C(=O)O)=C(N)C(C)(C)C
InChIInChI=1S/C9H17NO2/c1-5-6(8(11)12)7(10)9(2,3)4/h5,10H2,1-4H3,(H,11,12)
InChIKeyJDDHROFWYFXMQE-UHFFFAOYSA-N
XLogP1.74
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.74
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-amino-2-ethyl-4,4-dimethylpent-2-enoic acid?
The IUPAC name of 3-amino-2-ethyl-4,4-dimethylpent-2-enoic acid (CID 149433651) is 3-amino-2-ethyl-4,4-dimethylpent-2-enoic acid.
What is the SMILES notation for 3-amino-2-ethyl-4,4-dimethylpent-2-enoic acid?
The canonical SMILES for 3-amino-2-ethyl-4,4-dimethylpent-2-enoic acid is CCC(C(=O)O)=C(N)C(C)(C)C.
What is the InChIKey of 3-amino-2-ethyl-4,4-dimethylpent-2-enoic acid?
The InChIKey is JDDHROFWYFXMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-5-6(8(11)12)7(10)9(2,3)4/h5,10H2,1-4H3,(H,11,12).
What are the key properties of 3-amino-2-ethyl-4,4-dimethylpent-2-enoic acid?
3-amino-2-ethyl-4,4-dimethylpent-2-enoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-ethyl-4,4-dimethylpent-2-enoic acid is sourced from PubChem (CID 149433651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).