tert-butyl 3-amino-2-(aminomethyl)propanoate

C8H18N2O2 — CID 57264254

IUPACtert-butyl 3-amino-2-(aminomethyl)propanoate
SMILESCC(C)(C)OC(=O)C(CN)CN
InChIInChI=1S/C8H18N2O2/c1-8(2,3)12-7(11)6(4-9)5-10/h6H,4-5,9-10H2,1-3H3
InChIKeyKLOKNZOXOXRYPP-UHFFFAOYSA-N
MW174.24 g/mol
LogP-0.14
Rot. Bonds3

About tert-butyl 3-amino-2-(aminomethyl)propanoate

tert-butyl 3-amino-2-(aminomethyl)propanoate (PubChem CID 57264254) has the molecular formula C8H18N2O2 and a molecular weight of 174.24 g/mol. Its IUPAC name is tert-butyl 3-amino-2-(aminomethyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-amino-2-(aminomethyl)propanoate
PubChem CID57264254
Molecular FormulaC8H18N2O2
Molecular Weight174.24 g/mol
Exact Mass174.14
IUPAC Nametert-butyl 3-amino-2-(aminomethyl)propanoate
SMILESCC(C)(C)OC(=O)C(CN)CN
InChIInChI=1S/C8H18N2O2/c1-8(2,3)12-7(11)6(4-9)5-10/h6H,4-5,9-10H2,1-3H3
InChIKeyKLOKNZOXOXRYPP-UHFFFAOYSA-N
XLogP-0.14
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-Butyl 3-aminopropanoate
CID 4192171
Tert-butyl 3-aminopropanoate hydrochloride
CID 16218890
Tert-butyl 3-amino-2,2-dimethylpropanoate
CID 15430260
tert-Butyl 3-amino-2-methylpropionate
CID 14557403
Tert-butyl 2-(aminomethyl)butanoate
CID 65220536
Tert-butyl 3-amino-2-methylpropanoate hydrochloride
CID 122163749
Tert-butyl 2-(aminomethyl)-3-fluoropropanoate
CID 105436896
[3-[(2-Methylpropan-2-yl)oxy]-3-oxopropyl]azanium
CID 6951044
Tert-butyl 3,3-diamino-2-methylpropanoate
CID 18761797
Tert-butyl 3-amino-2-cyanopropanoate
CID 21687711
Methyl 3-amino-2-(aminomethyl)propanoate
CID 22251386
Tert-butyl 3-aminopropionate dihydrochloride
CID 23084141

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-2-(aminomethyl)propanoate?
The IUPAC name of tert-butyl 3-amino-2-(aminomethyl)propanoate (CID 57264254) is tert-butyl 3-amino-2-(aminomethyl)propanoate.
What is the SMILES notation for tert-butyl 3-amino-2-(aminomethyl)propanoate?
The canonical SMILES for tert-butyl 3-amino-2-(aminomethyl)propanoate is CC(C)(C)OC(=O)C(CN)CN.
What is the InChIKey of tert-butyl 3-amino-2-(aminomethyl)propanoate?
The InChIKey is KLOKNZOXOXRYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2/c1-8(2,3)12-7(11)6(4-9)5-10/h6H,4-5,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-amino-2-(aminomethyl)propanoate?
tert-butyl 3-amino-2-(aminomethyl)propanoate has a molecular weight of 174.24 g/mol, XLogP of -0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-2-(aminomethyl)propanoate is sourced from PubChem (CID 57264254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).