1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 4-amino-3-hydroxybutanoate

2.1.2 InChI

InChI=1S/C5H11NO3/c1-9-5(8)2-4(7)3-6/h4,7H,2-3,6H2,1H3

2.1.3 InChI Key

QUTSKIWJUHDULC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC(=O)CC(CN)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 88550-64-5

2. 4-amino-3-hydroxy-butanoic Acid Methyl Ester

3. Schembl854003

4. Akos006341802

5. Methyl4-amino-3-hydroxybutanoate

6. Da-16623

7. Ft-0747054

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₅H₁₁NO₃
Molecular Weight	133.15 g/mol
XLogP3	-1.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	133.07389321 g/mol
Monoisotopic Mass	133.07389321 g/mol
Topological Polar Surface Area	72.6 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	94.2
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 88550-64-5