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Chemical ID: 4899523
Chemical ID:
4899523
Name [?]:
4-methyl-2-[(4-nitrophenyl)carbamoylamino]pentanoic acid
SMILES [?]:
CC(C)CC(C(=O)O)NC(=O)Nc1ccc(cc1)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H17N3O5/c1-8(2)7-11(12(17)18)15-13(19)14-9-3-5-10(6-4-9)16(20)21/h3-6,8,11H,7H2,1-2H3,(H,17,18)(H2,14,15,19)
InChi Info:
AuxInfo=1/1/N:1,3,14,18,15,17,4,2,13,16,5,6,10,12,9,19,7,8,11,20,21/E:(1,2)(3,4)(5,6)(17,18)(20,21)/CRV:16.5/rA:21cCCCCCCOONCONCCCCCCN+OO-/rB:s1;s2;s2;s4;s5;d6;s6;s5;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17N3O5 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.35993 |
Area: | 505.421 |
Solvation: | -8.27558 |
Coulombic: | -72.8649 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 295.291 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 2.03 |
LogP (Chemaxon): | 2.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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