3-amino-3-ethyl-2-methylidenehexanoic acid

C9H17NO2 — CID 174850804

IUPAC3-amino-3-ethyl-2-methylidenehexanoic acid
SMILESC=C(C(=O)O)C(N)(CC)CCC
InChIInChI=1S/C9H17NO2/c1-4-6-9(10,5-2)7(3)8(11)12/h3-6,10H2,1-2H3,(H,11,12)
InChIKeyYADGSFQXVWEBGG-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.53
Rot. Bonds5

About 3-amino-3-ethyl-2-methylidenehexanoic acid

3-amino-3-ethyl-2-methylidenehexanoic acid (PubChem CID 174850804) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-amino-3-ethyl-2-methylidenehexanoic acid.

Molecular Properties

Compound Name3-amino-3-ethyl-2-methylidenehexanoic acid
PubChem CID174850804
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name3-amino-3-ethyl-2-methylidenehexanoic acid
SMILESC=C(C(=O)O)C(N)(CC)CCC
InChIInChI=1S/C9H17NO2/c1-4-6-9(10,5-2)7(3)8(11)12/h3-6,10H2,1-2H3,(H,11,12)
InChIKeyYADGSFQXVWEBGG-UHFFFAOYSA-N
XLogP1.53
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.53
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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Related Compounds

methyl 2-amino-2-ethylpentanoate
CID 88885307
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CID 102284688
(2S)-2-amino-2-(sulfanylmethyl)pentanoic acid
CID 87814836
4-amino-2,4-dimethylhept-1-en-3-one
CID 88989754
2-amino-2-ethyl-4-hydroxybutanoic acid
CID 20523504
3-chloro-3-hydroxy-2-methylidenepentanoic acid
CID 23500944
2-amino-2-benzylpentanoic acid
CID 24974249
5-amino-5-ethyl-2-methylhept-1-en-4-one
CID 116592784
2-amino-2-ethyl-N,N-dimethylbutanamide;hydrochloride
CID 86674742
3-(dimethylamino)-3-methyl-2-methylidenepentanoic acid
CID 54416326
3,3-diethoxy-2-methylidenepentanoic acid
CID 87403796
2-amino-2-ethylbutanamide;ethane
CID 176999268

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-ethyl-2-methylidenehexanoic acid?
The IUPAC name of 3-amino-3-ethyl-2-methylidenehexanoic acid (CID 174850804) is 3-amino-3-ethyl-2-methylidenehexanoic acid.
What is the SMILES notation for 3-amino-3-ethyl-2-methylidenehexanoic acid?
The canonical SMILES for 3-amino-3-ethyl-2-methylidenehexanoic acid is C=C(C(=O)O)C(N)(CC)CCC.
What is the InChIKey of 3-amino-3-ethyl-2-methylidenehexanoic acid?
The InChIKey is YADGSFQXVWEBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-6-9(10,5-2)7(3)8(11)12/h3-6,10H2,1-2H3,(H,11,12).
What are the key properties of 3-amino-3-ethyl-2-methylidenehexanoic acid?
3-amino-3-ethyl-2-methylidenehexanoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-ethyl-2-methylidenehexanoic acid is sourced from PubChem (CID 174850804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).