Octyl-agarose, contain 20% ethanol solution

CAT: 0926-YO167206-01Size: 25 gDry Ice: NoHazardous: No

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CAT#:0926-YO167206-01Size:25 g

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CAS Number

68652-09-5

MDL Number

MFCD00166510

Smiles

COC (c1ccccc1) C (=O) NC (CCC#N) C (=O) O

Controlled

Chemical Information

4-Cyano-2-[(2-methoxy-2-phenylacetyl)amino]butanoic acid

CAS Number	68652-09-5
PubChem CID	172643104
IUPAC Name	4-cyano-2-[(2-methoxy-2-phenylacetyl)amino]butanoic acid
Molecular Formula	C14H16N2O4
Molecular Weight	276.29
XLogP	0.8
Topological Polar Surface Area	99.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Heavy Atom Count	20
Formal Charge	0
Complexity	382

SMILES

COC(C1=CC=CC=C1)C(=O)NC(CCC#N)C(=O)O

InChI

InChI=1S/C14H16N2O4/c1-20-12(10-6-3-2-4-7-10)13(17)16-11(14(18)19)8-5-9-15/h2-4,6-7,11-12H,5,8H2,1H3,(H,16,17)(H,18,19)

InChIKey

MNLPNEJUCROKSW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 68652-09-5

CID: 172643104

Formula: C14H16N2O4

MW: 276.29

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	276.29
XLogP3	0.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	276.11100700
Monoisotopic Mass	276.11100700
Topological Polar Surface Area	99.4 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	382
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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