ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6671858

Chemical ID:

6671858

Name [?]:

5-amino-2-benzyloxycarbonylamino-pentanoic acid

SMILES [?]:

c1ccc(cc1)COC(=O)NC(CCCN)C(=O)O

InChi [?]:

InChI=1/C13H18N2O4/c14-8-4-7-11(12(16)17)15-13(18)19-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,14H2,(H,15,18)(H,16,17)

InChi Info:

AuxInfo=1/1/N:1,2,6,14,3,5,13,15,7,4,12,17,9,16,11,18,19,10,8/E:(2,3)(5,6)(16,17)/rA:19cCCCCCCCOCONCCCCNCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;s13;s14;s15;s12;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₈N₂O₄
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	1

ZAP Information [?]

Total:	8.96966
Area:	495.136
Solvation:	-3.40874
Coulombic:	-73.577

Bond Count [?]

All:	19
Single:	14
Double:	5
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	266.293
H-Bond Donors:	4
H-Bond Acceptors:	6
XLogP:	1.02
LogP (Chemaxon):	-1.54

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