AG00BHME

222550-60-9 | (S)-N-ethylalanine Methyl ester

AG00BHME

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CAS Number	222550-60-9
Catalog Number	AG00BHME(AGN-PC-0WD0PM)
Chemical Name	(S)-N-ethylalanine Methyl ester
IUPAC Name	methyl (2S)-2-(ethylamino)-3-methylbutanoate
InChI	InChI=1S/C8H17NO2/c1-5-9-7(6(2)3)8(10)11-4/h6-7,9H,5H2,1-4H3/t7-/m0/s1
InChI Key	XATDCKLAMMLRGR-ZETCQYMHSA-N
MDL Number	MFCD12172442
Molecular Formula	C8H17NO2
Molecular Weight	159.2261
SMILES	CC(C)[C@H](NCC)C(OC)=O
Synonyms	(S)-Methyl 2-(ethylamino)-3-methylbutanoate, 222550-60-9, methyl (2S)-2-(ethylamino)-3-methylbutanoate, Methyl N-ethyl-L-valinate, SCHEMBL19144474, CTK8B8439, DTXSID90655962, KS-00000Q5U, ANW-60370, ZINC35084852, AKOS010377693, DS-3689, AJ-90672, TC-149115, FT-0696253, (S)-N-ethylalanine methyl ester, (S)-Methyl2-(ethylamino)-3-methylbutanoate,

Complexity	123
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	159.126g/mol
Formal Charge	0
Heavy Atom Count	11
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	159.229g/mol
Monoisotopic Mass	159.126g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	38.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.4

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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