3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-2,2-dimethyl-3-oxopropanoic acid

C12H22N2O4 — CID 82821282

IUPAC3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCCN(CC(=O)NC(C)C)C(=O)C(C)(C)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-6-14(7-9(15)13-8(2)3)10(16)12(4,5)11(17)18/h8H,6-7H2,1-5H3,(H,13,15)(H,17,18)
InChIKeyWYHUQEJVZOFKRG-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.47
Rot. Bonds6

About 3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-2,2-dimethyl-3-oxopropanoic acid

3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 82821282) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-2,2-dimethyl-3-oxopropanoic acid
PubChem CID82821282
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCCN(CC(=O)NC(C)C)C(=O)C(C)(C)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-6-14(7-9(15)13-8(2)3)10(16)12(4,5)11(17)18/h8H,6-7H2,1-5H3,(H,13,15)(H,17,18)
InChIKeyWYHUQEJVZOFKRG-UHFFFAOYSA-N
XLogP0.47
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[ethyl-[2-(methylamino)-2-oxoethyl]amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821374
2-[carbamoyl(ethyl)amino]-N-propan-2-ylacetamide
CID 60703127
(2R)-2-amino-N-ethyl-3-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
CID 79012433
ethyl N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]carbamate
CID 60652174
3-amino-N-ethyl-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
CID 113416182
(2R)-2-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-3-methylbutanoic acid
CID 79010051
2-[ethyl-[2-[(2-hydroxy-2-methylpropyl)-methylamino]acetyl]amino]-N-propan-2-ylacetamide
CID 79038170
N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(propan-2-ylamino)propanamide
CID 54869110
(2R)-2-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-4-hydroxybutanoic acid
CID 107826992
(2R)-2-amino-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pentanamide
CID 93367275
2,2-dimethyl-N'-propan-2-yl-N,N-dipropylpropanediamide
CID 108957255
3-[ethyl(prop-2-enyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821512

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-2,2-dimethyl-3-oxopropanoic acid (CID 82821282) is 3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-2,2-dimethyl-3-oxopropanoic acid is CCN(CC(=O)NC(C)C)C(=O)C(C)(C)C(=O)O.
What is the InChIKey of 3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is WYHUQEJVZOFKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-6-14(7-9(15)13-8(2)3)10(16)12(4,5)11(17)18/h8H,6-7H2,1-5H3,(H,13,15)(H,17,18).
What are the key properties of 3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-2,2-dimethyl-3-oxopropanoic acid?
3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 82821282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).