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Val-cit-PAB-OH 25g

CAT: 0628-A21686-25000Size: 25000 mgDry Ice: NoHazardous: No
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CAT#:0628-A21686-25000Size:25000 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
159857-79-1

Chemical Information

(2S)-5-((aminocarbonyl)amino)-2-(((2S)-2-amino-3-methylbutanoyl)amino)-N-(4-(hydroxymethyl)phenyl)pentanamide
CAS Number159857-79-1
PubChem CID54387473
IUPAC Name(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
Molecular FormulaC18H29N5O4
Molecular Weight379.5
XLogP-0.5
Topological Polar Surface Area160
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Heavy Atom Count27
Formal Charge0
Complexity492
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)N
InChI
InChI=1S/C18H29N5O4/c1-11(2)15(19)17(26)23-14(4-3-9-21-18(20)27)16(25)22-13-7-5-12(10-24)6-8-13/h5-8,11,14-15,24H,3-4,9-10,19H2,1-2H3,(H,22,25)(H,23,26)(H3,20,21,27)/t14-,15-/m0/s1
InChIKey
VEGGTWZUZGZKHY-GJZGRUSLSA-N
Chemical Structure
2D Structure
2D structure of (2S)-5-((aminocarbonyl)amino)-2-(((2S)-2-amino-3-methylbutanoyl)amino)-N-(4-(hydroxymethyl)phenyl)pentanamide
CAS: 159857-79-1
CID: 54387473
Formula: C18H29N5O4
MW: 379.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight379.5
XLogP3-0.5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Exact Mass379.22195442
Monoisotopic Mass379.22195442
Topological Polar Surface Area160 Ų
Heavy Atom Count27
Formal Charge0
Complexity492
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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