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

C8H13NO3 — CID 173202230

IUPAC3-amino-2-methyl-4-oxohept-2-enoic acid
SMILESCCCC(=O)C(N)=C(C)C(=O)O
InChIInChI=1S/C8H13NO3/c1-3-4-6(10)7(9)5(2)8(11)12/h3-4,9H2,1-2H3,(H,11,12)
InChIKeyQREMVCXWBSBTNC-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.67
Rot. Bonds4

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

3-amino-2-methyl-4-oxohept-2-enoic acid (PubChem CID 173202230) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-amino-2-methyl-4-oxohept-2-enoic acid.

Molecular Properties

Compound Name3-amino-2-methyl-4-oxohept-2-enoic acid
PubChem CID173202230
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name3-amino-2-methyl-4-oxohept-2-enoic acid
SMILESCCCC(=O)C(N)=C(C)C(=O)O
InChIInChI=1S/C8H13NO3/c1-3-4-6(10)7(9)5(2)8(11)12/h3-4,9H2,1-2H3,(H,11,12)
InChIKeyQREMVCXWBSBTNC-UHFFFAOYSA-N
XLogP0.67
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.67
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

2-amino-3-methyl-4-oxooct-2-enoic acid
CID 173202260
2-oxopentanoic acid;dihydrochloride
CID 143025577
(Z)-5,6-dimethylnon-5-en-4-one
CID 176967590
3-amino-2-methyloct-2-enoic acid
CID 173494416
(Z)-2,3-dimethyltetradec-2-enoic acid
CID 87282593
2,3-dimethyldec-2-enoic acid
CID 79729162
gadolinium;hexane-2,3-dione
CID 87787502
2-methylprop-2-enoic acid;pentan-2-one
CID 159816457
2-amino-3-methylbut-2-enoic acid
CID 15383277
3-amino-2-methylbut-2-enoic acid
CID 6713463
butanamide
CID 141414886
butan-1-amine;2-methylhex-1-en-3-one
CID 143745185

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-4-oxohept-2-enoic acid?
The IUPAC name of 3-amino-2-methyl-4-oxohept-2-enoic acid (CID 173202230) is 3-amino-2-methyl-4-oxohept-2-enoic acid.
What is the SMILES notation for 3-amino-2-methyl-4-oxohept-2-enoic acid?
The canonical SMILES for 3-amino-2-methyl-4-oxohept-2-enoic acid is CCCC(=O)C(N)=C(C)C(=O)O.
What is the InChIKey of 3-amino-2-methyl-4-oxohept-2-enoic acid?
The InChIKey is QREMVCXWBSBTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-4-6(10)7(9)5(2)8(11)12/h3-4,9H2,1-2H3,(H,11,12).
What are the key properties of 3-amino-2-methyl-4-oxohept-2-enoic acid?
3-amino-2-methyl-4-oxohept-2-enoic acid has a molecular weight of 171.20 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-4-oxohept-2-enoic acid is sourced from PubChem (CID 173202230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).