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178603-78-6

178603-78-6 | L-Alaninamide, N-acetyl-L-tyrosyl-L-valyl-N-[(1S)-1-(carboxymethyl)-3-chloro-2-oxopropyl]-

CAS No: 178603-78-6 Catalog No: AG002670 MDL No:MFCD00237124

Product Description

Catalog Number:
AG002670
Chemical Name:
L-Alaninamide, N-acetyl-L-tyrosyl-L-valyl-N-[(1S)-1-(carboxymethyl)-3-chloro-2-oxopropyl]-
CAS Number:
178603-78-6
Molecular Formula:
C24H33ClN4O8
Molecular Weight:
540.9938
MDL Number:
MFCD00237124
IUPAC Name:
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-chloro-4-oxopentanoic acid
InChI:
InChI=1S/C24H33ClN4O8/c1-12(2)21(24(37)26-13(3)22(35)28-17(10-20(33)34)19(32)11-25)29-23(36)18(27-14(4)30)9-15-5-7-16(31)8-6-15/h5-8,12-13,17-18,21,31H,9-11H2,1-4H3,(H,26,37)(H,27,30)(H,28,35)(H,29,36)(H,33,34)/t13-,17-,18-,21-/m0/s1
InChI Key:
UOUBHJRCKHLGFB-DGJUNBOTSA-N
SMILES:
ClCC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C)C)CC(=O)O

Properties

Complexity:
845  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
4  
Defined Bond Stereocenter Count:
0
Exact Mass:
540.199g/mol
Formal Charge:
0
Heavy Atom Count:
37  
Hydrogen Bond Acceptor Count:
8  
Hydrogen Bond Donor Count:
6  
Isotope Atom Count:
0
Molecular Weight:
540.998g/mol
Monoisotopic Mass:
540.199g/mol
Rotatable Bond Count:
14  
Topological Polar Surface Area:
191A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9  

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