(E,2S)-2-amino-2-methyl-4-oxohept-5-enoic acid

C8H13NO3 — CID 175904609

IUPAC(E,2S)-2-amino-2-methyl-4-oxohept-5-enoic acid
SMILESC/C=C/C(=O)C[C@](C)(N)C(=O)O
InChIInChI=1S/C8H13NO3/c1-3-4-6(10)5-8(2,9)7(11)12/h3-4H,5,9H2,1-2H3,(H,11,12)/b4-3+/t8-/m0/s1
InChIKeyOQOWCIAWBOIAPR-RTMURIBGSA-N
MW171.20 g/mol
LogP0.32
Rot. Bonds4

About (E,2S)-2-amino-2-methyl-4-oxohept-5-enoic acid

(E,2S)-2-amino-2-methyl-4-oxohept-5-enoic acid (PubChem CID 175904609) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (E,2S)-2-amino-2-methyl-4-oxohept-5-enoic acid.

Molecular Properties

Compound Name(E,2S)-2-amino-2-methyl-4-oxohept-5-enoic acid
PubChem CID175904609
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(E,2S)-2-amino-2-methyl-4-oxohept-5-enoic acid
SMILESC/C=C/C(=O)C[C@](C)(N)C(=O)O
InChIInChI=1S/C8H13NO3/c1-3-4-6(10)5-8(2,9)7(11)12/h3-4H,5,9H2,1-2H3,(H,11,12)/b4-3+/t8-/m0/s1
InChIKeyOQOWCIAWBOIAPR-RTMURIBGSA-N
XLogP0.32
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 ≤ 50.32
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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Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-amino-2-methyl-4-oxohept-5-enoic acid?
The IUPAC name of (E,2S)-2-amino-2-methyl-4-oxohept-5-enoic acid (CID 175904609) is (E,2S)-2-amino-2-methyl-4-oxohept-5-enoic acid.
What is the SMILES notation for (E,2S)-2-amino-2-methyl-4-oxohept-5-enoic acid?
The canonical SMILES for (E,2S)-2-amino-2-methyl-4-oxohept-5-enoic acid is C/C=C/C(=O)C[C@](C)(N)C(=O)O.
What is the InChIKey of (E,2S)-2-amino-2-methyl-4-oxohept-5-enoic acid?
The InChIKey is OQOWCIAWBOIAPR-RTMURIBGSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-4-6(10)5-8(2,9)7(11)12/h3-4H,5,9H2,1-2H3,(H,11,12)/b4-3+/t8-/m0/s1.
What are the key properties of (E,2S)-2-amino-2-methyl-4-oxohept-5-enoic acid?
(E,2S)-2-amino-2-methyl-4-oxohept-5-enoic acid has a molecular weight of 171.20 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-amino-2-methyl-4-oxohept-5-enoic acid is sourced from PubChem (CID 175904609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).