2-[ethyl-(3-methyl-4-oxobutanoyl)amino]acetic acid

C9H15NO4 — CID 122413110

IUPAC2-[ethyl-(3-methyl-4-oxobutanoyl)amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)CC(C)C=O
InChIInChI=1S/C9H15NO4/c1-3-10(5-9(13)14)8(12)4-7(2)6-11/h6-7H,3-5H2,1-2H3,(H,13,14)
InChIKeyNAUMZCXWSQANLA-UHFFFAOYSA-N
MW201.22 g/mol
LogP0.14
Rot. Bonds6

About 2-[ethyl-(3-methyl-4-oxobutanoyl)amino]acetic acid

2-[ethyl-(3-methyl-4-oxobutanoyl)amino]acetic acid (PubChem CID 122413110) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is 2-[ethyl-(3-methyl-4-oxobutanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-(3-methyl-4-oxobutanoyl)amino]acetic acid
PubChem CID122413110
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name2-[ethyl-(3-methyl-4-oxobutanoyl)amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)CC(C)C=O
InChIInChI=1S/C9H15NO4/c1-3-10(5-9(13)14)8(12)4-7(2)6-11/h6-7H,3-5H2,1-2H3,(H,13,14)
InChIKeyNAUMZCXWSQANLA-UHFFFAOYSA-N
XLogP0.14
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-ethyl-N,3-dimethyl-4-oxobutanamide
CID 163561617
2-[2,3-dimethylpentanoyl(ethyl)amino]acetic acid
CID 120519831
2-[ethyl(3-phenylpentanoyl)amino]acetic acid
CID 119206232
2-[3-methylbutanoyl(2-methylpropyl)amino]acetic acid
CID 62033717
2-[ethyl-[2-(2-methylpropylsulfonyl)acetyl]amino]acetic acid
CID 119206205
2-[[4-(dipropylamino)-4-oxobutanoyl]-ethylamino]acetic acid
CID 119206224
2-[carboxymethyl(propanoyl)amino]acetic acid
CID 18934284
(3R)-N,N-diethyl-3-hydroxybutanamide
CID 11542825
2-[[5-(diethylamino)-5-oxopentanoyl]-(2-methylpropyl)amino]acetic acid
CID 119193017
2-[[butan-2-yl(ethyl)carbamoyl]-ethylamino]acetic acid
CID 61198906
2-[ethyl(pentadecanoyl)amino]acetic acid
CID 139609701
2-[ethyl(hexadecanoyl)amino]acetic acid
CID 86170642

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(3-methyl-4-oxobutanoyl)amino]acetic acid?
The IUPAC name of 2-[ethyl-(3-methyl-4-oxobutanoyl)amino]acetic acid (CID 122413110) is 2-[ethyl-(3-methyl-4-oxobutanoyl)amino]acetic acid.
What is the SMILES notation for 2-[ethyl-(3-methyl-4-oxobutanoyl)amino]acetic acid?
The canonical SMILES for 2-[ethyl-(3-methyl-4-oxobutanoyl)amino]acetic acid is CCN(CC(=O)O)C(=O)CC(C)C=O.
What is the InChIKey of 2-[ethyl-(3-methyl-4-oxobutanoyl)amino]acetic acid?
The InChIKey is NAUMZCXWSQANLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-3-10(5-9(13)14)8(12)4-7(2)6-11/h6-7H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 2-[ethyl-(3-methyl-4-oxobutanoyl)amino]acetic acid?
2-[ethyl-(3-methyl-4-oxobutanoyl)amino]acetic acid has a molecular weight of 201.22 g/mol, XLogP of 0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(3-methyl-4-oxobutanoyl)amino]acetic acid is sourced from PubChem (CID 122413110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).