Chemical ID: 4557730

c1cc(cc(c1)CC(C(=O)O)N)CC(C(=O)O)N
Chemical ID:
4557730
Name [?]:
2-amino-3-[3-(2-amino-2-carboxy-ethyl)phenyl]-propanoic acid
SMILES [?]:
c1cc(cc(c1)CC(C(=O)O)N)CC(C(=O)O)N
InChi [?]:
InChI=1/C12H16N2O4/c13-9(11(15)16)5-7-2-1-3-8(4-7)6-10(14)12(17)18/h1-4,9-10H,5-6,13-14H2,(H,15,16)(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,6,4,13,7,3,5,14,8,15,9,18,12,16,17,10,11/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)/gE:(1,2)/rA:18cCCCCCCCCCOONCCCOON/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s9;s8;s3;s13;s14;d15;s15;s14;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H16N2O4
All Atoms:18
Heavy Atoms:18
Chiral Atoms:2
ZAP Information [?]
Total:7.57843
Area:451.429
Solvation:-3.7073
Coulombic:-78.2888
Bond Count [?]
All:18
Single:13
Double:5
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:252.267
H-Bond Donors:6
H-Bond Acceptors:6
XLogP:-2.61
LogP (Chemaxon):-4.33

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