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86248-85-3 | L-Serine, O-(phenylmethyl)-N-(N-(N-(N-L-tyrosyl-D-alanyl)glycyl)-L-phenylalanyl)-
CAS No: 86248-85-3 Catalog No: AG004NGI MDL No:
Product Description
Catalog Number:
AG004NGI
Chemical Name:
L-Serine, O-(phenylmethyl)-N-(N-(N-(N-L-tyrosyl-D-alanyl)glycyl)-L-phenylalanyl)-
CAS Number:
86248-85-3
Molecular Formula:
C33H39N5O8
Molecular Weight:
633.6915
IUPAC Name:
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxypropanoic acid
InChI:
InChI=1S/C33H39N5O8/c1-21(36-31(42)26(34)16-23-12-14-25(39)15-13-23)30(41)35-18-29(40)37-27(17-22-8-4-2-5-9-22)32(43)38-28(33(44)45)20-46-19-24-10-6-3-7-11-24/h2-15,21,26-28,39H,16-20,34H2,1H3,(H,35,41)(H,36,42)(H,37,40)(H,38,43)(H,44,45)/t21-,26+,27+,28+/m1/s1
InChI Key:
HVQDXNFVVVKJPV-VKKANWSESA-N
SMILES:
O=C(N[C@H](C(=O)N[C@H](C(=O)O)COCc1ccccc1)Cc1ccccc1)CNC(=O)[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)N)C
Properties
Complexity:
993
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
633.28g/mol
Formal Charge:
0
Heavy Atom Count:
46
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
633.702g/mol
Monoisotopic Mass:
633.28g/mol
Rotatable Bond Count:
17
Topological Polar Surface Area:
209A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.4
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