tert-butyl 4,5-diaminopentanoate

C9H20N2O2 — CID 54288904

IUPACtert-butyl 4,5-diaminopentanoate
SMILESCC(C)(C)OC(=O)CCC(N)CN
InChIInChI=1S/C9H20N2O2/c1-9(2,3)13-8(12)5-4-7(11)6-10/h7H,4-6,10-11H2,1-3H3
InChIKeyRWCONZWLVFNJLR-UHFFFAOYSA-N
MW188.27 g/mol
LogP0.39
Rot. Bonds4

About tert-butyl 4,5-diaminopentanoate

tert-butyl 4,5-diaminopentanoate (PubChem CID 54288904) has the molecular formula C9H20N2O2 and a molecular weight of 188.27 g/mol. Its IUPAC name is tert-butyl 4,5-diaminopentanoate.

Molecular Properties

Compound Nametert-butyl 4,5-diaminopentanoate
PubChem CID54288904
Molecular FormulaC9H20N2O2
Molecular Weight188.27 g/mol
Exact Mass188.15
IUPAC Nametert-butyl 4,5-diaminopentanoate
SMILESCC(C)(C)OC(=O)CCC(N)CN
InChIInChI=1S/C9H20N2O2/c1-9(2,3)13-8(12)5-4-7(11)6-10/h7H,4-6,10-11H2,1-3H3
InChIKeyRWCONZWLVFNJLR-UHFFFAOYSA-N
XLogP0.39
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4,8-diaminooctanoate
CID 155444691
tert-butyl (4R)-4-aminopentanoate
CID 58781983
(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 7016383
tert-butyl 4-methylpentanoate
CID 14724205
ditert-butyl (2S)-2-aminoheptanedioate
CID 129411968
ditert-butyl (2R)-2-bromopentanedioate
CID 178130237
(2S,3S)-2-amino-3-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 54069607
ditert-butyl 4-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanedioate
CID 88883424
tert-butyl 4-amino-6-(3-hydroxyphenyl)hexanoate
CID 175506804
(2S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58818226
tert-butyl 5-amino-5-bromo-4-oxopentanoate
CID 57006821
tert-butyl 4,4-bis(methylamino)butanoate
CID 89422372

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,5-diaminopentanoate?
The IUPAC name of tert-butyl 4,5-diaminopentanoate (CID 54288904) is tert-butyl 4,5-diaminopentanoate.
What is the SMILES notation for tert-butyl 4,5-diaminopentanoate?
The canonical SMILES for tert-butyl 4,5-diaminopentanoate is CC(C)(C)OC(=O)CCC(N)CN.
What is the InChIKey of tert-butyl 4,5-diaminopentanoate?
The InChIKey is RWCONZWLVFNJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2/c1-9(2,3)13-8(12)5-4-7(11)6-10/h7H,4-6,10-11H2,1-3H3.
What are the key properties of tert-butyl 4,5-diaminopentanoate?
tert-butyl 4,5-diaminopentanoate has a molecular weight of 188.27 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,5-diaminopentanoate is sourced from PubChem (CID 54288904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).