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138107-58-1 | L-Phenylalanine, N-[4-(aminoiminomethyl)benzoyl]-β-alanyl-L-α-aspartyl- (9CI)
CAS No: 138107-58-1 Catalog No: AG0017ZR MDL No:
Product Description
Catalog Number:
AG0017ZR
Chemical Name:
L-Phenylalanine, N-[4-(aminoiminomethyl)benzoyl]-β-alanyl-L-α-aspartyl- (9CI)
CAS Number:
138107-58-1
Molecular Formula:
C24H27N5O7
Molecular Weight:
497.5005
IUPAC Name:
(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
InChI:
InChI=1S/C24H27N5O7/c25-21(26)15-6-8-16(9-7-15)22(33)27-11-10-19(30)28-17(13-20(31)32)23(34)29-18(24(35)36)12-14-4-2-1-3-5-14/h1-9,17-18H,10-13H2,(H3,25,26)(H,27,33)(H,28,30)(H,29,34)(H,31,32)(H,35,36)/t17-,18-/m0/s1
InChI Key:
XPXOBWWMCFKOKQ-ROUUACIJSA-N
SMILES:
NN=Cc1ccc(cc1)C(=O)NCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CC(=O)O
Properties
Complexity:
820
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
497.191g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
497.508g/mol
Monoisotopic Mass:
497.191g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
212A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
Literature
| Title | Journal |
|---|---|
| Synergistic outside-in regulation of platelet activation by GPIIb/IIIa ligand-induced conformation and oligomerization. | Thrombosis research 20011115 |
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