tert-butyl 2,4-diaminobutanoate

C8H18N2O2 — CID 19350326

IUPACtert-butyl 2,4-diaminobutanoate
SMILESCC(C)(C)OC(=O)C(N)CCN
InChIInChI=1S/C8H18N2O2/c1-8(2,3)12-7(11)6(10)4-5-9/h6H,4-5,9-10H2,1-3H3
InChIKeyRTXHCGMQVKSQQC-UHFFFAOYSA-N
MW174.24 g/mol
LogP0.00
Rot. Bonds3

About tert-butyl 2,4-diaminobutanoate

tert-butyl 2,4-diaminobutanoate (PubChem CID 19350326) has the molecular formula C8H18N2O2 and a molecular weight of 174.24 g/mol. Its IUPAC name is tert-butyl 2,4-diaminobutanoate.

Molecular Properties

Compound Nametert-butyl 2,4-diaminobutanoate
PubChem CID19350326
Molecular FormulaC8H18N2O2
Molecular Weight174.24 g/mol
Exact Mass174.14
IUPAC Nametert-butyl 2,4-diaminobutanoate
SMILESCC(C)(C)OC(=O)C(N)CCN
InChIInChI=1S/C8H18N2O2/c1-8(2,3)12-7(11)6(10)4-5-9/h6H,4-5,9-10H2,1-3H3
InChIKeyRTXHCGMQVKSQQC-UHFFFAOYSA-N
XLogP0.00
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 ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4-diaminobutanoate?
The IUPAC name of tert-butyl 2,4-diaminobutanoate (CID 19350326) is tert-butyl 2,4-diaminobutanoate.
What is the SMILES notation for tert-butyl 2,4-diaminobutanoate?
The canonical SMILES for tert-butyl 2,4-diaminobutanoate is CC(C)(C)OC(=O)C(N)CCN.
What is the InChIKey of tert-butyl 2,4-diaminobutanoate?
The InChIKey is RTXHCGMQVKSQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2/c1-8(2,3)12-7(11)6(10)4-5-9/h6H,4-5,9-10H2,1-3H3.
What are the key properties of tert-butyl 2,4-diaminobutanoate?
tert-butyl 2,4-diaminobutanoate has a molecular weight of 174.24 g/mol, XLogP of 0.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4-diaminobutanoate is sourced from PubChem (CID 19350326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).