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Chemical ID: 4557730
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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