3-(tert-butylamino)-3-oxopropanoic acid

C7H13NO3 — CID 23009238

IUPAC3-(tert-butylamino)-3-oxopropanoic acid
SMILESCC(C)(C)NC(=O)CC(=O)O
InChIInChI=1S/C7H13NO3/c1-7(2,3)8-5(9)4-6(10)11/h4H2,1-3H3,(H,8,9)(H,10,11)
InChIKeyRTDZCKWVAILMKQ-UHFFFAOYSA-N
MW159.18 g/mol
LogP0.38
Rot. Bonds2

About 3-(tert-butylamino)-3-oxopropanoic acid

3-(tert-butylamino)-3-oxopropanoic acid (PubChem CID 23009238) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is 3-(tert-butylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(tert-butylamino)-3-oxopropanoic acid
PubChem CID23009238
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name3-(tert-butylamino)-3-oxopropanoic acid
SMILESCC(C)(C)NC(=O)CC(=O)O
InChIInChI=1S/C7H13NO3/c1-7(2,3)8-5(9)4-6(10)11/h4H2,1-3H3,(H,8,9)(H,10,11)
InChIKeyRTDZCKWVAILMKQ-UHFFFAOYSA-N
XLogP0.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 50.38
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

3-(2-methylbutan-2-ylamino)-3-oxopropanoic acid
CID 62230049
2-[2-(tert-butylamino)-2-oxoethyl]sulfonylacetic acid
CID 24709520
N,N'-ditert-butylhexanediamide
CID 3593481
2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 155097087
N-tert-butyl-N',N'-diethylpropanediamide
CID 108951053
2-[4-[2-(tert-butylamino)-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium
CID 59282721
5-[[2-(tert-butylamino)-2-oxoethyl]amino]-5-oxopentanoic acid
CID 115356094
4-(tert-butylamino)-4-oxo-2-sulfanylbutanoic acid
CID 129098634
[2-(tert-butylamino)-2-oxoethyl] N-methylcarbamate
CID 167524612
4-(tert-butylamino)-2-ethyl-2-methyl-4-oxobutanoic acid
CID 146213852
3-amino-N-tert-butyl-3-iminopropanamide
CID 99990064
N-tert-butyl-4-hydroxybutanamide
CID 11829724

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-3-oxopropanoic acid?
The IUPAC name of 3-(tert-butylamino)-3-oxopropanoic acid (CID 23009238) is 3-(tert-butylamino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(tert-butylamino)-3-oxopropanoic acid?
The canonical SMILES for 3-(tert-butylamino)-3-oxopropanoic acid is CC(C)(C)NC(=O)CC(=O)O.
What is the InChIKey of 3-(tert-butylamino)-3-oxopropanoic acid?
The InChIKey is RTDZCKWVAILMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-7(2,3)8-5(9)4-6(10)11/h4H2,1-3H3,(H,8,9)(H,10,11).
What are the key properties of 3-(tert-butylamino)-3-oxopropanoic acid?
3-(tert-butylamino)-3-oxopropanoic acid has a molecular weight of 159.18 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-3-oxopropanoic acid is sourced from PubChem (CID 23009238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).