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Chemical ID: 6671734

COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCc2ccccc2

Chemical ID:

6671734

Name [?]:

methyl 2-[2-(2-benzyloxycarbonylaminoacetyl)aminoacetyl]amino-3-phenyl-propanoate

SMILES [?]:

COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCc2ccccc2

InChi [?]:

InChI=1/C22H25N3O6/c1-30-21(28)18(12-16-8-4-2-5-9-16)25-20(27)14-23-19(26)13-24-22(29)31-15-17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3,(H,23,26)(H,24,29)(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,10,29,9,11,28,30,8,12,27,31,6,20,16,25,7,26,5,18,14,3,22,17,21,13,19,15,4,23,2,24/E:(4,5)(6,7)(8,9)(10,11)/rA:31cCOCOCCCCCCCCNCOCNCOCNCOOCCCCCCC/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s5;s13;d14;s14;s16;s17;d18;s18;s20;s21;d22;s22;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₅N₃O₆
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	12.5282
Area:	717.918
Solvation:	-5.41972
Coulombic:	-96.2557

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	15
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	427.451
H-Bond Donors:	3
H-Bond Acceptors:	9
XLogP:	1.61
LogP (Chemaxon):	1.26

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value