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(Met (O) 5) -Enkephalin

CAT: 0926-FM109467-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-FM109467-01Size:5 mg
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CAS Number
60283-51-4
Synonyms
H-Tyr-Gly-Gly-Phe-Met (O) -OH; H-YGGF (MetO) -OH
MDL Number
MFCD00236983
Smiles
CS (=O) CC[C@@H] (C (=O) O) NC (=O) [C@H] (CC1=CC=CC=C1) NC (=O) CNC (=O) CNC (=O) [C@H] (CC2=CC=C (C=C2) O) N
Molecular Formula
C27H35N5O8S
Molecular Weight
589.66 g/mol
Controlled
No

Chemical Information

enkephalin-Met, sulfoxide-
CAS Number60283-51-4
PubChem CID124698
IUPAC Name(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfinylbutanoic acid
Molecular FormulaC27H35N5O8S
Molecular Weight589.7
XLogP-3.7
Topological Polar Surface Area236
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count10
Rotatable Bond Count16
Heavy Atom Count41
Formal Charge0
Complexity921
SMILES
CS(=O)CC[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)N
InChI
InChI=1S/C27H35N5O8S/c1-41(40)12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/t20-,21-,22-,41?/m0/s1
InChIKey
CCPFKWGXRJOQQR-BIPRHWAESA-N
Chemical Structure
2D Structure
2D structure of enkephalin-Met, sulfoxide-
CAS: 60283-51-4
CID: 124698
Formula: C27H35N5O8S
MW: 589.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight589.7
XLogP3-3.7
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count10
Rotatable Bond Count16
Exact Mass589.22063427
Monoisotopic Mass589.22063427
Topological Polar Surface Area236 Ų
Heavy Atom Count41
Formal Charge0
Complexity921
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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