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Mal-PEG1-Val-Cit-PABC-OH

CAT: 0127-OR1001792Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0127-OR1001792Size:1 Each
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CAS Number
2055041-37-5
Purity
95%
Smiles
O=C(NC(C=C1)=CC=C1CO)[C@H](CCCNC(N)=O)NC([C@H](C(C)C)NC(CCOCCN(C2=O)C(C=C2)=O)=O)=O

Chemical Information

Mal-PEG1-Val-Cit-PAB-OH
CAS Number2055041-37-5
PubChem CID119058243
IUPAC Name(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]pentanamide
Molecular FormulaC27H38N6O8
Molecular Weight574.6
XLogP-1.2
Topological Polar Surface Area209
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count17
Heavy Atom Count41
Formal Charge0
Complexity945
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)NC(=O)CCOCCN2C(=O)C=CC2=O
InChI
InChI=1S/C27H38N6O8/c1-17(2)24(32-21(35)11-14-41-15-13-33-22(36)9-10-23(33)37)26(39)31-20(4-3-12-29-27(28)40)25(38)30-19-7-5-18(16-34)6-8-19/h5-10,17,20,24,34H,3-4,11-16H2,1-2H3,(H,30,38)(H,31,39)(H,32,35)(H3,28,29,40)/t20-,24-/m0/s1
InChIKey
AKUCZXRMOZJSAR-RDPSFJRHSA-N
Chemical Structure
2D Structure
2D structure of Mal-PEG1-Val-Cit-PAB-OH
CAS: 2055041-37-5
CID: 119058243
Formula: C27H38N6O8
MW: 574.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight574.6
XLogP3-1.2
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count17
Exact Mass574.27511219
Monoisotopic Mass574.27511219
Topological Polar Surface Area209 Ų
Heavy Atom Count41
Formal Charge0
Complexity945
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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