Valine Benzyl Ester

CAT: 0024-sc-213142Size: 1 gDry Ice: NoHazardous: No

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CAT#:0024-sc-213142Size:1 g

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CAS Number

17645-51-1

Chemical Information

Benzyl 2-amino-3-methylbutanoate

CAS Number	17645-51-1
PubChem CID	4640555
IUPAC Name	benzyl 2-amino-3-methylbutanoate
Molecular Formula	C12H17NO2
Molecular Weight	207.27
XLogP	2.1
Topological Polar Surface Area	52.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	15
Formal Charge	0
Complexity	198

SMILES

CC(C)C(C(=O)OCC1=CC=CC=C1)N

InChI

InChI=1S/C12H17NO2/c1-9(2)11(13)12(14)15-8-10-6-4-3-5-7-10/h3-7,9,11H,8,13H2,1-2H3

InChIKey

YIRBOOICRQFSOK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 17645-51-1

CID: 4640555

Formula: C12H17NO2

MW: 207.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	207.27
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	207.125928785
Monoisotopic Mass	207.125928785
Topological Polar Surface Area	52.3 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	198
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
Compound Is Canonicalized	Yes

Catalog	Name
sc-285011A	Benzyl-L-valine methyl ester hydrochloride
sc-285011	Benzyl-L-valine methyl ester hydrochloride
sc-286386	N-Benzyl-D-valine methyl ester hydrochloride
sc-286386A	N-Benzyl-D-valine methyl ester hydrochloride
sc-460940	Nalpha-Benzyl-Nalpha-methyl-L-valine methyl ester hydrochloride
sc-479206	Nα-Benzyl-Nα-methyl-D-valine methyl ester hydrochloride
sc-479206A	Nα-Benzyl-Nα-methyl-D-valine methyl ester hydrochloride
sc-213143	Valine Ethyl Ester, Hydrochloride
sc-228401	L-Valine ethyl ester hydrochloride
sc-294264A	D-Valine ethyl ester hydrochloride

Catalog	Name
CS-O-48868	Valine Benzyl Ester
TRC-V094270-1G	L-Valine Benzyl Ester
291991-01	L-Valine benzyl ester hydrochloride
CSB-DT2006	N-Methyl- (S) -valine benzyl ester
445659-01	D-Valine Benzyl Ester p-Toluenesulfonate
265283-01	Benzyl-L-valine methyl ester hydrochloride
MBS9022498-01	N-Methyl-(S)-valine benzyl ester
OR1013700-01	L-Valine Benzyl Ester 4-Toluenesulfonate
291989-01	L-Valine benzyl ester 4-toluenesulfonate salt
265591-01	N-Benzyl-D-valine methyl ester hydrochloride