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Chemical ID: 5113859

Chemical ID:

5113859

Name [?]:

benzyl [1-(aminocarbamoyl)-2-phenyl-ethyl]aminoformate

SMILES [?]:

c1ccc(cc1)CC(C(=O)NN)NC(=O)OCc2ccccc2

InChi [?]:

InChI=1/C17H19N3O3/c18-20-16(21)15(11-13-7-3-1-4-8-13)19-17(22)23-12-14-9-5-2-6-10-14/h1-10,15H,11-12,18H2,(H,19,22)(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,21,2,6,20,22,3,5,19,23,7,17,4,18,8,9,14,12,13,11,10,15,16/E:(3,4)(5,6)(7,8)(9,10)/rA:23cCCCCCCCCCONNNCOOCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s8;s13;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₉N₃O₃
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	1

ZAP Information [?]

Total:	9.35444
Area:	546.531
Solvation:	-4.30884
Coulombic:	-62.8608

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	313.351
H-Bond Donors:	4
H-Bond Acceptors:	6
XLogP:	1.74
LogP (Chemaxon):	2.5

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value