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Chemical ID: 4759236

CC(C)(C)OC(=O)NC(COCc1ccccc1)C(=O)OCc2ccc(cc2)CC(=O)O

Chemical ID:

4759236

Name [?]:

2-[4-[(3-benzyloxy-2-tert-butoxycarbonylamino-propanoyl)oxymethyl]phenyl]acetic acid

SMILES [?]:

CC(C)(C)OC(=O)NC(COCc1ccccc1)C(=O)OCc2ccc(cc2)CC(=O)O

InChi [?]:

InChI=1/C24H29NO7/c1-24(2,3)32-23(29)25-20(16-30-14-18-7-5-4-6-8-18)22(28)31-15-19-11-9-17(10-12-19)13-21(26)27/h4-12,20H,13-16H2,1-3H3,(H,25,29)(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,3,4,16,15,17,14,18,25,27,24,28,29,12,22,10,26,13,23,9,30,19,6,2,8,31,32,20,7,11,21,5/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(26,27)/rA:32cCCCCOCONCCOCCCCCCCCOOCCCCCCCCCOO/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;s11;s12;s13;d14;s15;d16;d13s17;s9;d19;s19;s21;s22;s23;d24;s25;d26;d23s27;s26;s29;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₉NO₇
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	12.0189
Area:	719.234
Solvation:	-5.962
Coulombic:	-88.6165

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	14
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	443.49
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.64
LogP (Chemaxon):	3.46

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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