2-amino-3-methyl-4-oxooct-2-enoic acid

C9H15NO3 — CID 173202260

IUPAC2-amino-3-methyl-4-oxooct-2-enoic acid
SMILESCCCCC(=O)C(C)=C(N)C(=O)O
InChIInChI=1S/C9H15NO3/c1-3-4-5-7(11)6(2)8(10)9(12)13/h3-5,10H2,1-2H3,(H,12,13)
InChIKeySXRUHMLHMQOFNU-UHFFFAOYSA-N
MW185.22 g/mol
LogP1.06
Rot. Bonds5

About 2-amino-3-methyl-4-oxooct-2-enoic acid

2-amino-3-methyl-4-oxooct-2-enoic acid (PubChem CID 173202260) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 2-amino-3-methyl-4-oxooct-2-enoic acid.

Molecular Properties

Compound Name2-amino-3-methyl-4-oxooct-2-enoic acid
PubChem CID173202260
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name2-amino-3-methyl-4-oxooct-2-enoic acid
SMILESCCCCC(=O)C(C)=C(N)C(=O)O
InChIInChI=1S/C9H15NO3/c1-3-4-5-7(11)6(2)8(10)9(12)13/h3-5,10H2,1-2H3,(H,12,13)
InChIKeySXRUHMLHMQOFNU-UHFFFAOYSA-N
XLogP1.06
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

copper;2-oxohexanoic acid
CID 88811226
3-amino-2-methyl-4-oxohept-2-enoic acid
CID 173202230
acetamide;pentanamide
CID 158041283
3-amino-2-methyloct-2-enoic acid
CID 173494416
acetamide;pentanamide;dihydrochloride
CID 141201232
(Z)-2-butyl-3-methylbut-2-enedioic acid
CID 19039252
carbonic acid;2,3-dimethylhept-2-ene
CID 159232241
pentanoic acid;urea;hydrochloride
CID 174794672
2-oxotricosanoic acid
CID 5312932
2-oxoheptadecanoic acid
CID 5312901
acetic acid;pentanoic acid
CID 87061456
3-methylhept-2-en-2-amine
CID 87258436

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-4-oxooct-2-enoic acid?
The IUPAC name of 2-amino-3-methyl-4-oxooct-2-enoic acid (CID 173202260) is 2-amino-3-methyl-4-oxooct-2-enoic acid.
What is the SMILES notation for 2-amino-3-methyl-4-oxooct-2-enoic acid?
The canonical SMILES for 2-amino-3-methyl-4-oxooct-2-enoic acid is CCCCC(=O)C(C)=C(N)C(=O)O.
What is the InChIKey of 2-amino-3-methyl-4-oxooct-2-enoic acid?
The InChIKey is SXRUHMLHMQOFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-3-4-5-7(11)6(2)8(10)9(12)13/h3-5,10H2,1-2H3,(H,12,13).
What are the key properties of 2-amino-3-methyl-4-oxooct-2-enoic acid?
2-amino-3-methyl-4-oxooct-2-enoic acid has a molecular weight of 185.22 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-4-oxooct-2-enoic acid is sourced from PubChem (CID 173202260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).