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845509-90-2 | L-Aspartic acid, L-phenylalanyl-L-tryptophyl-L-valyl-
CAS No: 845509-90-2 Catalog No: AG004VH5 MDL No:
Product Description
Catalog Number:
AG004VH5
Chemical Name:
L-Aspartic acid, L-phenylalanyl-L-tryptophyl-L-valyl-
CAS Number:
845509-90-2
Molecular Formula:
C29H35N5O7
Molecular Weight:
565.6175
IUPAC Name:
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
InChI:
InChI=1S/C29H35N5O7/c1-16(2)25(28(39)33-23(29(40)41)14-24(35)36)34-27(38)22(13-18-15-31-21-11-7-6-10-19(18)21)32-26(37)20(30)12-17-8-4-3-5-9-17/h3-11,15-16,20,22-23,25,31H,12-14,30H2,1-2H3,(H,32,37)(H,33,39)(H,34,38)(H,35,36)(H,40,41)/t20-,22-,23-,25-/m0/s1
InChI Key:
ONMNORGKQRUUSI-IVIIFCHOSA-N
SMILES:
OC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1ccccc1)N
Properties
Complexity:
939
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
565.254g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
565.627g/mol
Monoisotopic Mass:
565.254g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
204A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.2
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