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MC-Val-Ala-OH

CAT: 0607-BA2490-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-BA2490-50Size:50 mg
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CAS Number
1342211-31-7
Form
A solid
Molecular Formula
C18H27N3O6
Molecular Weight
381.42
Shipping Conditions
Blue ice
Storage Conditions
Tightly sealed and desiccated at -20°C, protect from light.

Chemical Information

(S)-2-((S)-2-(6-(2,5-dioxo-2H-pyrrol-1(5H)-yl)hexanamido)-3-methylbutanamido)propanoic acid
CAS Number1342211-31-7
PubChem CID67452206
IUPAC Name(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoic acid
Molecular FormulaC18H27N3O6
Molecular Weight381.4
XLogP0.5
Topological Polar Surface Area133
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Heavy Atom Count27
Formal Charge0
Complexity611
SMILES
C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN1C(=O)C=CC1=O
InChI
InChI=1S/C18H27N3O6/c1-11(2)16(17(25)19-12(3)18(26)27)20-13(22)7-5-4-6-10-21-14(23)8-9-15(21)24/h8-9,11-12,16H,4-7,10H2,1-3H3,(H,19,25)(H,20,22)(H,26,27)/t12-,16-/m0/s1
InChIKey
GSWKJIWKGSPISH-LRDDRELGSA-N
Chemical Structure
2D Structure
2D structure of (S)-2-((S)-2-(6-(2,5-dioxo-2H-pyrrol-1(5H)-yl)hexanamido)-3-methylbutanamido)propanoic acid
CAS: 1342211-31-7
CID: 67452206
Formula: C18H27N3O6
MW: 381.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight381.4
XLogP30.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Exact Mass381.18998559
Monoisotopic Mass381.18998559
Topological Polar Surface Area133 Ų
Heavy Atom Count27
Formal Charge0
Complexity611
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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