2-methylbutan-2-yl 3-aminopropanoate

C8H17NO2 — CID 87474403

IUPAC2-methylbutan-2-yl 3-aminopropanoate
SMILESCCC(C)(C)OC(=O)CCN
InChIInChI=1S/C8H17NO2/c1-4-8(2,3)11-7(10)5-6-9/h4-6,9H2,1-3H3
InChIKeyKDJAWBOHYXGWHV-UHFFFAOYSA-N
MW159.23 g/mol
LogP1.07
Rot. Bonds4

About 2-methylbutan-2-yl 3-aminopropanoate

2-methylbutan-2-yl 3-aminopropanoate (PubChem CID 87474403) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is 2-methylbutan-2-yl 3-aminopropanoate.

Molecular Properties

Compound Name2-methylbutan-2-yl 3-aminopropanoate
PubChem CID87474403
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name2-methylbutan-2-yl 3-aminopropanoate
SMILESCCC(C)(C)OC(=O)CCN
InChIInChI=1S/C8H17NO2/c1-4-8(2,3)11-7(10)5-6-9/h4-6,9H2,1-3H3
InChIKeyKDJAWBOHYXGWHV-UHFFFAOYSA-N
XLogP1.07
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-Butyl 3-aminopropanoate
CID 4192171
Tert-butyl 3-(methylamino)propanoate
CID 14760311
Tert-butyl 3-aminopropanoate hydrochloride
CID 16218890
Tert-butyl 3-amino-2,2-dimethylpropanoate
CID 15430260
1,1-Dimethylethyl (3R)-3-aminobutanoate
CID 2733826
tert-Butyl 3-amino-2-methylpropionate
CID 14557403
Tert-butyl 2-(aminomethyl)butanoate
CID 65220536
tert-butyl (3S)-3-aminobutanoate hydrochloride
CID 46735263
Tert-butyl 3-aminobutanoate hydrochloride
CID 50988113
Ethyl 3-((tert-butoxy)amino)propanoate
CID 82724877
Tert-butyl 3-amino-2-methylpropanoate hydrochloride
CID 122163749
2-Tert-butoxycarbonyl aminopropylamine
CID 57264254

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 3-aminopropanoate?
The IUPAC name of 2-methylbutan-2-yl 3-aminopropanoate (CID 87474403) is 2-methylbutan-2-yl 3-aminopropanoate.
What is the SMILES notation for 2-methylbutan-2-yl 3-aminopropanoate?
The canonical SMILES for 2-methylbutan-2-yl 3-aminopropanoate is CCC(C)(C)OC(=O)CCN.
What is the InChIKey of 2-methylbutan-2-yl 3-aminopropanoate?
The InChIKey is KDJAWBOHYXGWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2/c1-4-8(2,3)11-7(10)5-6-9/h4-6,9H2,1-3H3.
What are the key properties of 2-methylbutan-2-yl 3-aminopropanoate?
2-methylbutan-2-yl 3-aminopropanoate has a molecular weight of 159.23 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 3-aminopropanoate is sourced from PubChem (CID 87474403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).