Advantame

CAT: 0926-VJA65017-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-VJA65017-02Size:25 mg

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CAS Number

245650-17-3

Smiles

COC1=C (C=C (C=C1) CCCNC (CC (=O) O) C (=O) NC (CC2=CC=CC=C2) C (=O) OC) O

Molecular Formula

C24H30N2O7

Molecular Weight

458.5 g/mol

Controlled

Chemical Information

N-(3-(3-Hydroxy-4-methoxyphenyl)propyl)-L-alpha-aspartyl-L-phenylalanine 2-methyl ester

CAS Number	245650-17-3
PubChem CID	10389431
IUPAC Name	(3S)-3-[3-(3-hydroxy-4-methoxyphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
Molecular Formula	C24H30N2O7
Molecular Weight	458.5
XLogP	0.2
Topological Polar Surface Area	134
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	14
Heavy Atom Count	33
Formal Charge	0
Complexity	624

SMILES

COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O

InChI

InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1

InChIKey

YTKBWWKAVMSYHE-OALUTQOASA-N

Chemical Structure

2D Structure

CAS: 245650-17-3

CID: 10389431

Formula: C24H30N2O7

MW: 458.5

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	458.5
XLogP3	0.2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	14
Exact Mass	458.20530130
Monoisotopic Mass	458.20530130
Topological Polar Surface Area	134 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	624
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
TRC-A307000-100MG	Advantame
441025	Advantame-D3
HY-122351AR-01	Advantame (Standard)
597782	Advantame anhydrous
HY-122351-01	Advantame (free acid)

Advantame

Chemical Information

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