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140437-52-1 | L-Alanine, N-[N-[N-(1-L-threonyl-L-prolyl)-L-alanyl]-L-alanyl]- (9CI)
CAS No: 140437-52-1 Catalog No: AG001CFE MDL No:
Product Description
Catalog Number:
AG001CFE
Chemical Name:
L-Alanine, N-[N-[N-(1-L-threonyl-L-prolyl)-L-alanyl]-L-alanyl]- (9CI)
CAS Number:
140437-52-1
Molecular Formula:
C18H31N5O7
Molecular Weight:
429.4680
IUPAC Name:
2-[2-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]propanoylamino]propanoic acid
InChI:
InChI=1S/C18H31N5O7/c1-8(15(26)22-10(3)18(29)30)20-14(25)9(2)21-16(27)12-6-5-7-23(12)17(28)13(19)11(4)24/h8-13,24H,5-7,19H2,1-4H3,(H,20,25)(H,21,27)(H,22,26)(H,29,30)
InChI Key:
NTQYRZCWBQFKAP-UHFFFAOYSA-N
SMILES:
O=C([C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)N)C)N[C@H](C(=O)N[C@H](C(=O)O)C)C
Properties
Complexity:
686
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
429.222g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
429.474g/mol
Monoisotopic Mass:
429.222g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
191A^2
Undefined Atom Stereocenter Count:
6
Undefined Bond Stereocenter Count:
0
XLogP3:
-5.8
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