Ambotzbaa1319

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid

2.1.2 InChI

InChI=1S/C16H23NO5/c1-16(2,3)22-15(21)17-12(13(18)10-14(19)20)9-11-7-5-4-6-8-11/h4-8,12-13,18H,9-10H2,1-3H3,(H,17,21)(H,19,20)/t12-,13-/m0/s1

2.1.3 InChI Key

SOSXJQKIIYOJPF-STQMWFEESA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C(CC(=O)O)O

2.1.5 Isomeric SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CC(=O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 72155-48-7

2. Boc-ahppa

3. (3s,4s)-4-((tert-butoxycarbonyl)amino)-3-hydroxy-5-phenylpentanoic Acid

4. Boc-(3s,4s)-4-amino-3-hydroxy-5-phenylpentanoic Acid

5. Schembl8787243

6. Zinc2539198

7. Mfcd00065553

8. Akos027340117

9. As-56148

10. D87006

11. A837436

12. (3s,4s)-3-hydroxy-4-(tert-butoxycarbonylamino)-5-phenylpentanoic Acid

13. (3s,4s)-4-((tert-butoxycarbonyl)amino)-3-hydroxy-5-phenylpentanoicacid

14. (3s,4s)-4-(tert-butoxycarbonylamino)-3-hydroxy-5-phenylpentanoic Acid

15. L-threo-pentonic Acid,2,4,5-trideoxy-4-[[(1,1-dimethylethoxy)carbonyl]amino]-5-phenyl-

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₃NO₅
Molecular Weight	309.36 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	309.15762283 g/mol
Monoisotopic Mass	309.15762283 g/mol
Topological Polar Surface Area	95.9 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	371
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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