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Chemical ID: 4575515
Chemical ID:
4575515
Name [?]:
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
SMILES [?]:
CC(C)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
InChi [?]:
InChI=1/C15H18N2O3/c1-9(2)14(18)17-13(15(19)20)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,13,16H,7H2,1-2H3,(H,17,18)(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,3,15,16,14,17,8,10,2,9,13,12,7,4,18,11,6,5,19,20/E:(1,2)(19,20)/rA:20cCCCCONCCCCNCCCCCCCOO/rB:s1;s2;s2;d4;s4;s6;s7;s8;d9;s10;s11;s9s12;d13;s14;d15;d12s16;s7;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H18N2O3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.1716 |
Area: | 464.521 |
Solvation: | -3.44143 |
Coulombic: | -58.6139 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 274.315 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.68 |
LogP (Chemaxon): | 2.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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