3-[(1-ethylcyclobutyl)amino]-2-methyl-3-oxopropanoic acid

C10H17NO3 — CID 114899021

IUPAC3-[(1-ethylcyclobutyl)amino]-2-methyl-3-oxopropanoic acid
SMILESCCC1(NC(=O)C(C)C(=O)O)CCC1
InChIInChI=1S/C10H17NO3/c1-3-10(5-4-6-10)11-8(12)7(2)9(13)14/h7H,3-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyRGRUMBLQEZDVJY-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.16
Rot. Bonds4

About 3-[(1-ethylcyclobutyl)amino]-2-methyl-3-oxopropanoic acid

3-[(1-ethylcyclobutyl)amino]-2-methyl-3-oxopropanoic acid (PubChem CID 114899021) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 3-[(1-ethylcyclobutyl)amino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(1-ethylcyclobutyl)amino]-2-methyl-3-oxopropanoic acid
PubChem CID114899021
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name3-[(1-ethylcyclobutyl)amino]-2-methyl-3-oxopropanoic acid
SMILESCCC1(NC(=O)C(C)C(=O)O)CCC1
InChIInChI=1S/C10H17NO3/c1-3-10(5-4-6-10)11-8(12)7(2)9(13)14/h7H,3-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyRGRUMBLQEZDVJY-UHFFFAOYSA-N
XLogP1.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-(1-ethylcyclobutyl)-3,3-dimethylbutanamide
CID 104866235
(2S)-2-amino-N-(1-ethylcyclopropyl)propanamide
CID 131186061
3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methyl-3-oxopropanoic acid
CID 114898352
(2S)-3-[(1-ethylcyclobutyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107841146
(2R)-2-amino-N-(1-ethylcyclobutyl)-3-phenylpropanamide
CID 104866236
4-[(1-ethylcyclobutyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107841143
4-[[1-(hydroxymethyl)cyclopentyl]amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498282
4-[(1-ethylcyclobutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 104866198
methyl N-[1-[(1-ethylcyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130457120
N-(1-ethylcyclobutyl)-2,2,2-trifluoroacetamide
CID 115673150
(2S)-2-amino-N-[1-(hydroxymethyl)cyclobutyl]-3-methylbutanamide
CID 104873901
5-[(1-ethylcyclobutyl)carbamoylamino]-4-methylpentanoic acid
CID 113488992

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylcyclobutyl)amino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[(1-ethylcyclobutyl)amino]-2-methyl-3-oxopropanoic acid (CID 114899021) is 3-[(1-ethylcyclobutyl)amino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[(1-ethylcyclobutyl)amino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[(1-ethylcyclobutyl)amino]-2-methyl-3-oxopropanoic acid is CCC1(NC(=O)C(C)C(=O)O)CCC1.
What is the InChIKey of 3-[(1-ethylcyclobutyl)amino]-2-methyl-3-oxopropanoic acid?
The InChIKey is RGRUMBLQEZDVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-3-10(5-4-6-10)11-8(12)7(2)9(13)14/h7H,3-6H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 3-[(1-ethylcyclobutyl)amino]-2-methyl-3-oxopropanoic acid?
3-[(1-ethylcyclobutyl)amino]-2-methyl-3-oxopropanoic acid has a molecular weight of 199.25 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylcyclobutyl)amino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114899021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).