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Chemical ID: 3966530
Chemical ID:
3966530
Name [?]:
2-(3-amino-2-hydroxy-4-phenyl-butanoyl)amino-4-methyl-pentanoic acid
SMILES [?]:
CC(C)CC(C(=O)O)NC(=O)C(C(Cc1ccccc1)N)O
InChi [?]:
InChI=1/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,3,18,17,19,16,20,4,14,2,15,13,5,12,10,6,21,9,22,11,7,8/E:(1,2)(4,5)(6,7)(21,22)/rA:22cCCCCCCOONCOCCCCCCCCCNO/rB:s1;s2;s2;s4;s5;d6;s6;s5;s9;d10;s10;s12;s13;s14;s15;d16;s17;d18;d15s19;s13;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H24N2O4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 9.18338 |
Area: | 525.759 |
Solvation: | -3.96059 |
Coulombic: | -79.8897 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 5 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 308.373 |
H-Bond Donors: | 5 |
H-Bond Acceptors: | 6 |
XLogP: | 1.25 |
LogP (Chemaxon): | -1.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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