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2D Structure
Also known as: 1354823-36-1, (s)-2-ethylbutyl 2-(((s)-(4-nitrophenoxy)(phenoxy)phosphoryl)amino)propanoate, L-alanine,n-[(s)-(4-nitrophenoxy)phenoxyphosphinyl]-, 2-ethylbutyl ester, 2-ethylbutyl ((4-nitrophenoxy)(phenoxy)phosphoryl)-l-alaninate, Mfcd32670644, N-[(s)-(4-nitrophenoxy)phenoxyphosphinyl]-l-alanine 2-ethylbutyl ester
Molecular Formula
C21H27N2O7P
Molecular Weight
450.4  g/mol
InChI Key
CSURKLFFMMBEFL-YDIHDLSKSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-ethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
2.1.2 InChI
InChI=1S/C21H27N2O7P/c1-4-17(5-2)15-28-21(24)16(3)22-31(27,29-19-9-7-6-8-10-19)30-20-13-11-18(12-14-20)23(25)26/h6-14,16-17H,4-5,15H2,1-3H3,(H,22,27)/t16-,31?/m0/s1
2.1.3 InChI Key
CSURKLFFMMBEFL-YDIHDLSKSA-N
2.1.4 Canonical SMILES
CCC(CC)COC(=O)C(C)NP(=O)(OC1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]
2.1.5 Isomeric SMILES
CCC(CC)COC(=O)[C@H](C)NP(=O)(OC1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1354823-36-1

2. (s)-2-ethylbutyl 2-(((s)-(4-nitrophenoxy)(phenoxy)phosphoryl)amino)propanoate

3. L-alanine,n-[(s)-(4-nitrophenoxy)phenoxyphosphinyl]-, 2-ethylbutyl Ester

4. 2-ethylbutyl ((4-nitrophenoxy)(phenoxy)phosphoryl)-l-alaninate

5. Mfcd32670644

6. N-[(s)-(4-nitrophenoxy)phenoxyphosphinyl]-l-alanine 2-ethylbutyl Ester

7. Schembl14989469

8. C91697

9. A934913

2.3 Create Date
2015-02-13
3 Chemical and Physical Properties
Molecular Weight 450.4 g/mol
Molecular Formula C21H27N2O7P
XLogP35.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Exact Mass450.15558820 g/mol
Monoisotopic Mass450.15558820 g/mol
Topological Polar Surface Area120 Ų
Heavy Atom Count31
Formal Charge0
Complexity609
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1