methyl 3-amino-4-propan-2-yloxybutanoate

C8H17NO3 — CID 116821262

IUPACmethyl 3-amino-4-propan-2-yloxybutanoate
SMILESCOC(=O)CC(N)COC(C)C
InChIInChI=1S/C8H17NO3/c1-6(2)12-5-7(9)4-8(10)11-3/h6-7H,4-5,9H2,1-3H3
InChIKeyFPPIMEXDJBIZFG-UHFFFAOYSA-N
MW175.23 g/mol
LogP0.30
Rot. Bonds5

About methyl 3-amino-4-propan-2-yloxybutanoate

methyl 3-amino-4-propan-2-yloxybutanoate (PubChem CID 116821262) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is methyl 3-amino-4-propan-2-yloxybutanoate.

Molecular Properties

Compound Namemethyl 3-amino-4-propan-2-yloxybutanoate
PubChem CID116821262
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Namemethyl 3-amino-4-propan-2-yloxybutanoate
SMILESCOC(=O)CC(N)COC(C)C
InChIInChI=1S/C8H17NO3/c1-6(2)12-5-7(9)4-8(10)11-3/h6-7H,4-5,9H2,1-3H3
InChIKeyFPPIMEXDJBIZFG-UHFFFAOYSA-N
XLogP0.30
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-amino-4-methoxybutanoate
CID 53259996
acetic acid;methyl (3S)-3-amino-4-methoxybutanoate
CID 53259995
methyl 3-amino-4-ethoxybutanoate
CID 116821263
dimethyl 3,7-diamino-5-oxononanedioate
CID 57305042
methyl (3S)-3-aminobutanoate;hydrochloride
CID 53487346
(3S)-3-amino-5-methoxy-5-oxopentanoic acid;hydrochloride
CID 138040133
dimethyl 3,7-diamino-5-hydroxynonanedioate;dihydrochloride
CID 88760531
dimethyl 3,7,11,15-tetraamino-5,9,13-trihydroxyheptadecanedioate
CID 57204139
methyl 3,3-diaminopropanoate;hydrochloride
CID 140507920
dimethyl (2R)-2-aminobutanedioate
CID 6994535
methyl 3-amino-3-hydroxypropanoate;hydrochloride
CID 87417987
methyl (3S)-4-amino-3-methyl-4-oxobutanoate
CID 146955402

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-propan-2-yloxybutanoate?
The IUPAC name of methyl 3-amino-4-propan-2-yloxybutanoate (CID 116821262) is methyl 3-amino-4-propan-2-yloxybutanoate.
What is the SMILES notation for methyl 3-amino-4-propan-2-yloxybutanoate?
The canonical SMILES for methyl 3-amino-4-propan-2-yloxybutanoate is COC(=O)CC(N)COC(C)C.
What is the InChIKey of methyl 3-amino-4-propan-2-yloxybutanoate?
The InChIKey is FPPIMEXDJBIZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3/c1-6(2)12-5-7(9)4-8(10)11-3/h6-7H,4-5,9H2,1-3H3.
What are the key properties of methyl 3-amino-4-propan-2-yloxybutanoate?
methyl 3-amino-4-propan-2-yloxybutanoate has a molecular weight of 175.23 g/mol, XLogP of 0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-propan-2-yloxybutanoate is sourced from PubChem (CID 116821262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).