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Hypoglycine B

CAT: 0926-AAA50237-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-AAA50237-01Size:5 mg
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CAS Number
502-37-4
Smiles
C=C1CC1CC (C (=O) O) NC (=O) CCC (C (=O) O) N
Molecular Formula
C12H18N2O5
Molecular Weight
270.28 g/mol
Controlled
No

Chemical Information

(alphaS,1R)-alpha-(((4S)-4-Amino-4-carboxy-1-oxobutyl)amino)-2-methylenecyclopropanepropanoic acid

(2S,4R)-hypoglycin B is a 5-L-glutamyl amino acid resulting from the formal condensation of the amino group of (2S,4R)-hypoglycin A with the gamma-carboxy group of L-glutamic acid. It has a role as a phytotoxin and a plant metabolite. It is a 5-L-glutamyl amino acid, a member of cyclopropanes and an olefinic compound. It is functionally related to a (2S,4R)-hypoglycin A.

CAS Number502-37-4
PubChem CID76966805
IUPAC Name(2S)-2-amino-5-[[(1S)-1-carboxy-2-[(1R)-2-methylidenecyclopropyl]ethyl]amino]-5-oxopentanoic acid
Molecular FormulaC12H18N2O5
Molecular Weight270.28
XLogP-3.2
Topological Polar Surface Area130
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count19
Formal Charge0
Complexity407
SMILES
C=C1C[C@@H]1C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C12H18N2O5/c1-6-4-7(6)5-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h7-9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8+,9+/m1/s1
InChIKey
UYDZYCPIQSRXKU-VGMNWLOBSA-N
Chemical Structure
2D Structure
2D structure of (alphaS,1R)-alpha-(((4S)-4-Amino-4-carboxy-1-oxobutyl)amino)-2-methylenecyclopropanepropanoic acid
CAS: 502-37-4
CID: 76966805
Formula: C12H18N2O5
MW: 270.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight270.28
XLogP3-3.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass270.12157168
Monoisotopic Mass270.12157168
Topological Polar Surface Area130 Ų
Heavy Atom Count19
Formal Charge0
Complexity407
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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