CAS 198904-87-9

1 2D Structure

CAS 198904-87-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3S)-3-amino-1-[amino-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-ol

2.1.2 InChI

InChI=1S/C22H26N4O/c23-20(14-17-6-2-1-3-7-17)22(27)16-26(24)15-18-9-11-19(12-10-18)21-8-4-5-13-25-21/h1-13,20,22,27H,14-16,23-24H2/t20-,22-/m0/s1

2.1.3 InChI Key

BBMPHERXUYPXDO-UNMCSNQZSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)CC(C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)N)O)N

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)C[C@@H]([C@H](CN(CC2=CC=C(C=C2)C3=CC=CC=N3)N)O)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 198904-87-9

2. (2s,3s)-3-amino-1-[amino-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-ol

3. Schembl2177873

4. Zinc22056148

5. Akos025149467

6. Ac-28967

7. (2s,3s)-1-[1-[4-(2-pyridyl)benzyl]hydrazino]-3-amino-4-phenylbutane-2-ol

8. (2s,3s)-3-amino-4-phenyl-1-(1-(4-(pyridin-2-yl)benzyl)hydrazinyl)butan-2-ol

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₆N₄O
Molecular Weight	362.5 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	362.21066147 g/mol
Monoisotopic Mass	362.21066147 g/mol
Topological Polar Surface Area	88.4 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	407
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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