3-[2,2-dimethylpropyl(methyl)amino]-3-oxopropanoic acid

C9H17NO3 — CID 62232473

IUPAC3-[2,2-dimethylpropyl(methyl)amino]-3-oxopropanoic acid
SMILESCN(CC(C)(C)C)C(=O)CC(=O)O
InChIInChI=1S/C9H17NO3/c1-9(2,3)6-10(4)7(11)5-8(12)13/h5-6H2,1-4H3,(H,12,13)
InChIKeyRYYZCFAMLZZOSS-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.97
Rot. Bonds3

About 3-[2,2-dimethylpropyl(methyl)amino]-3-oxopropanoic acid

3-[2,2-dimethylpropyl(methyl)amino]-3-oxopropanoic acid (PubChem CID 62232473) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-[2,2-dimethylpropyl(methyl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2,2-dimethylpropyl(methyl)amino]-3-oxopropanoic acid
PubChem CID62232473
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name3-[2,2-dimethylpropyl(methyl)amino]-3-oxopropanoic acid
SMILESCN(CC(C)(C)C)C(=O)CC(=O)O
InChIInChI=1S/C9H17NO3/c1-9(2,3)6-10(4)7(11)5-8(12)13/h5-6H2,1-4H3,(H,12,13)
InChIKeyRYYZCFAMLZZOSS-UHFFFAOYSA-N
XLogP0.97
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(2,2-dimethylpropyl)-1-methylurea
CID 110669430
3-[2-methoxyethyl(methyl)amino]-3-oxopropanoic acid
CID 62230101
(2R)-2-[[2,2-dimethylpropyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 103927908
methanol;propanedioic acid
CID 87156965
3-[[2-(ethylamino)-2-oxoethyl]-methylamino]-3-oxopropanoic acid
CID 62230429
3-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-oxopropanoic acid
CID 79385431
3-[[[2,2-dimethylpropyl(methyl)carbamoyl]amino]methyl]pentanoic acid
CID 81069215
3-[methyl(4-methylpentyl)amino]-3-oxopropanoic acid
CID 115163571
N-(2,2-dimethylpropyl)-2-(4-fluorophenyl)-N-methylacetamide
CID 110669323
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
3-amino-N-(2,2-dimethylpropyl)-N-methyl-3-phenylpropanamide;hydrochloride
CID 119950369
lithium;2,2-dimethylbutane;propanedioic acid
CID 158478017

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dimethylpropyl(methyl)amino]-3-oxopropanoic acid?
The IUPAC name of 3-[2,2-dimethylpropyl(methyl)amino]-3-oxopropanoic acid (CID 62232473) is 3-[2,2-dimethylpropyl(methyl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2,2-dimethylpropyl(methyl)amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[2,2-dimethylpropyl(methyl)amino]-3-oxopropanoic acid is CN(CC(C)(C)C)C(=O)CC(=O)O.
What is the InChIKey of 3-[2,2-dimethylpropyl(methyl)amino]-3-oxopropanoic acid?
The InChIKey is RYYZCFAMLZZOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-9(2,3)6-10(4)7(11)5-8(12)13/h5-6H2,1-4H3,(H,12,13).
What are the key properties of 3-[2,2-dimethylpropyl(methyl)amino]-3-oxopropanoic acid?
3-[2,2-dimethylpropyl(methyl)amino]-3-oxopropanoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-dimethylpropyl(methyl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 62232473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).