3-(2-methylbutan-2-ylamino)-3-oxopropanoic acid

C8H15NO3 — CID 62230049

IUPAC3-(2-methylbutan-2-ylamino)-3-oxopropanoic acid
SMILESCCC(C)(C)NC(=O)CC(=O)O
InChIInChI=1S/C8H15NO3/c1-4-8(2,3)9-6(10)5-7(11)12/h4-5H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyFCTCFHMFZGVCFM-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.77
Rot. Bonds4

About 3-(2-methylbutan-2-ylamino)-3-oxopropanoic acid

3-(2-methylbutan-2-ylamino)-3-oxopropanoic acid (PubChem CID 62230049) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 3-(2-methylbutan-2-ylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-methylbutan-2-ylamino)-3-oxopropanoic acid
PubChem CID62230049
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name3-(2-methylbutan-2-ylamino)-3-oxopropanoic acid
SMILESCCC(C)(C)NC(=O)CC(=O)O
InChIInChI=1S/C8H15NO3/c1-4-8(2,3)9-6(10)5-7(11)12/h4-5H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyFCTCFHMFZGVCFM-UHFFFAOYSA-N
XLogP0.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.77
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

2,2-dimethyl-4-(2-methylbutan-2-ylamino)-4-oxobutanoic acid
CID 65297658
2-hydroxy-N-(2-methylbutan-2-yl)acetamide
CID 43558880
3-(tert-butylamino)-3-oxopropanoic acid
CID 23009238
2-[methyl-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]acetic acid
CID 43442688
3-hydroxy-N-(2-methylbutan-2-yl)butanamide
CID 87908743
4-hydroxy-N-(2-methylbutan-2-yl)butanamide
CID 79204830
3-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfinylbutanoic acid
CID 66115959
ethane;N-(2-methylbutan-2-yl)acetamide
CID 142252022
2-(2,2-dimethylhydrazinyl)-N-(2-methylbutan-2-yl)acetamide
CID 83015090
N-(2-methylbutan-2-yl)-2-[4-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 30989737
2-(2-hydroxyethylamino)-N-(2-methylbutan-2-yl)acetamide
CID 60671300
2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-N-(2-methylbutan-2-yl)acetamide
CID 113350260

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbutan-2-ylamino)-3-oxopropanoic acid?
The IUPAC name of 3-(2-methylbutan-2-ylamino)-3-oxopropanoic acid (CID 62230049) is 3-(2-methylbutan-2-ylamino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2-methylbutan-2-ylamino)-3-oxopropanoic acid?
The canonical SMILES for 3-(2-methylbutan-2-ylamino)-3-oxopropanoic acid is CCC(C)(C)NC(=O)CC(=O)O.
What is the InChIKey of 3-(2-methylbutan-2-ylamino)-3-oxopropanoic acid?
The InChIKey is FCTCFHMFZGVCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-4-8(2,3)9-6(10)5-7(11)12/h4-5H2,1-3H3,(H,9,10)(H,11,12).
What are the key properties of 3-(2-methylbutan-2-ylamino)-3-oxopropanoic acid?
3-(2-methylbutan-2-ylamino)-3-oxopropanoic acid has a molecular weight of 173.21 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutan-2-ylamino)-3-oxopropanoic acid is sourced from PubChem (CID 62230049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).