2-amino-4-methyl-2-oxaldehydoylpentanoic acid

C8H13NO4 — CID 175537658

IUPAC2-amino-4-methyl-2-oxaldehydoylpentanoic acid
SMILESCC(C)CC(N)(C(=O)O)C(=O)C=O
InChIInChI=1S/C8H13NO4/c1-5(2)3-8(9,7(12)13)6(11)4-10/h4-5H,3,9H2,1-2H3,(H,12,13)
InChIKeyRLTALLZOIZVWJK-UHFFFAOYSA-N
MW187.19 g/mol
LogP-0.42
Rot. Bonds5

About 2-amino-4-methyl-2-oxaldehydoylpentanoic acid

2-amino-4-methyl-2-oxaldehydoylpentanoic acid (PubChem CID 175537658) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 2-amino-4-methyl-2-oxaldehydoylpentanoic acid.

Molecular Properties

Compound Name2-amino-4-methyl-2-oxaldehydoylpentanoic acid
PubChem CID175537658
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name2-amino-4-methyl-2-oxaldehydoylpentanoic acid
SMILESCC(C)CC(N)(C(=O)O)C(=O)C=O
InChIInChI=1S/C8H13NO4/c1-5(2)3-8(9,7(12)13)6(11)4-10/h4-5H,3,9H2,1-2H3,(H,12,13)
InChIKeyRLTALLZOIZVWJK-UHFFFAOYSA-N
XLogP-0.42
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-(2-methylpropyl)-3-oxo-4-sulfanylpentanoic acid
CID 22315342
2,4,7-triamino-2,7-bis(2-methylpropyl)-3,6-dioxooctanedioic acid
CID 141485675
(2S)-2-amino-2-(2-methylpropyl)-3-oxodecanoic acid
CID 140785640
2,4-diamino-6-methyl-3-oxo-2-(2-oxoethyl)heptanoic acid
CID 174408077
(2R)-2-amino-2-ethenyl-4-methylpentanoic acid
CID 10511127
2-amino-2-(aminomethyl)-4-methylpentanoic acid
CID 11019164
2-carbamoyl-2,4-dimethylpentanoic acid
CID 114899918
(2S)-2-amino-2-ethyl-4-methylpentanoic acid
CID 45122151
(2S)-2-amino-2-(deuteriomethyl)-4-methylpentanoic acid;hydrochloride
CID 172557407
2-amino-3-methyl-2-(2-methylpropyl)pentanoic acid
CID 19431547
2-(aminomethyl)-2,4-dimethylpentanoic acid
CID 106487145
(2S)-2-amino-2-(hydroxymethyl)-4-methylpentanal
CID 166707756

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-2-oxaldehydoylpentanoic acid?
The IUPAC name of 2-amino-4-methyl-2-oxaldehydoylpentanoic acid (CID 175537658) is 2-amino-4-methyl-2-oxaldehydoylpentanoic acid.
What is the SMILES notation for 2-amino-4-methyl-2-oxaldehydoylpentanoic acid?
The canonical SMILES for 2-amino-4-methyl-2-oxaldehydoylpentanoic acid is CC(C)CC(N)(C(=O)O)C(=O)C=O.
What is the InChIKey of 2-amino-4-methyl-2-oxaldehydoylpentanoic acid?
The InChIKey is RLTALLZOIZVWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-5(2)3-8(9,7(12)13)6(11)4-10/h4-5H,3,9H2,1-2H3,(H,12,13).
What are the key properties of 2-amino-4-methyl-2-oxaldehydoylpentanoic acid?
2-amino-4-methyl-2-oxaldehydoylpentanoic acid has a molecular weight of 187.19 g/mol, XLogP of -0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-2-oxaldehydoylpentanoic acid is sourced from PubChem (CID 175537658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).