tert-butyl 4-[(2-amino-2-methylpropyl)amino]-2-hydroxybutanoate

C12H26N2O3 — CID 87126706

IUPACtert-butyl 4-[(2-amino-2-methylpropyl)amino]-2-hydroxybutanoate
SMILESCC(C)(N)CNCCC(O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H26N2O3/c1-11(2,3)17-10(16)9(15)6-7-14-8-12(4,5)13/h9,14-15H,6-8,13H2,1-5H3
InChIKeyJTUFSUMXKRNQBL-UHFFFAOYSA-N
MW246.35 g/mol
LogP0.41
Rot. Bonds6

About tert-butyl 4-[(2-amino-2-methylpropyl)amino]-2-hydroxybutanoate

tert-butyl 4-[(2-amino-2-methylpropyl)amino]-2-hydroxybutanoate (PubChem CID 87126706) has the molecular formula C12H26N2O3 and a molecular weight of 246.35 g/mol. Its IUPAC name is tert-butyl 4-[(2-amino-2-methylpropyl)amino]-2-hydroxybutanoate.

Molecular Properties

Compound Nametert-butyl 4-[(2-amino-2-methylpropyl)amino]-2-hydroxybutanoate
PubChem CID87126706
Molecular FormulaC12H26N2O3
Molecular Weight246.35 g/mol
Exact Mass246.19
IUPAC Nametert-butyl 4-[(2-amino-2-methylpropyl)amino]-2-hydroxybutanoate
SMILESCC(C)(N)CNCCC(O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H26N2O3/c1-11(2,3)17-10(16)9(15)6-7-14-8-12(4,5)13/h9,14-15H,6-8,13H2,1-5H3
InChIKeyJTUFSUMXKRNQBL-UHFFFAOYSA-N
XLogP0.41
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-hydroxypentanoate
CID 90988150
tert-butyl 2,3-dihydroxypropanoate
CID 22035660
tert-butyl (2R)-2-hydroxy-4-oxopentanoate
CID 122681724
tert-butyl 2,3-dihydroxypropanoate;hydrate
CID 141006669
tert-butyl 2-hydroxy-4,4-dimethylpentanoate
CID 139995556
1-O-tert-butyl 5-O-prop-2-enyl (2R)-2-hydroxypentanedioate
CID 10562250
tert-butyl (2S)-4-hydrazinyl-2-methylbutanoate
CID 118703214
tert-butyl N-[2-(3-hydroxybutylamino)ethyl]carbamate
CID 115628927
ditert-butyl (2S,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 102004003
tert-butyl 4-hydrazinyl-2-methylbutanoate;hydrochloride
CID 118703211
tert-butyl (2R)-2-hydroxy-5-methyl-4-methylidenehex-5-enoate
CID 101239216
tert-butyl (2R)-2-methyl-3-(3-propan-2-yloxypropylamino)propanoate
CID 94133666

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-amino-2-methylpropyl)amino]-2-hydroxybutanoate?
The IUPAC name of tert-butyl 4-[(2-amino-2-methylpropyl)amino]-2-hydroxybutanoate (CID 87126706) is tert-butyl 4-[(2-amino-2-methylpropyl)amino]-2-hydroxybutanoate.
What is the SMILES notation for tert-butyl 4-[(2-amino-2-methylpropyl)amino]-2-hydroxybutanoate?
The canonical SMILES for tert-butyl 4-[(2-amino-2-methylpropyl)amino]-2-hydroxybutanoate is CC(C)(N)CNCCC(O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(2-amino-2-methylpropyl)amino]-2-hydroxybutanoate?
The InChIKey is JTUFSUMXKRNQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O3/c1-11(2,3)17-10(16)9(15)6-7-14-8-12(4,5)13/h9,14-15H,6-8,13H2,1-5H3.
What are the key properties of tert-butyl 4-[(2-amino-2-methylpropyl)amino]-2-hydroxybutanoate?
tert-butyl 4-[(2-amino-2-methylpropyl)amino]-2-hydroxybutanoate has a molecular weight of 246.35 g/mol, XLogP of 0.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-amino-2-methylpropyl)amino]-2-hydroxybutanoate is sourced from PubChem (CID 87126706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).