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Chemical ID: 6681327

Chemical ID:

6681327

Name [?]:

3-(4-chlorophenyl)-2-tert-butoxycarbonylamino-propanoic acid

SMILES [?]:

CC(C)(C)OC(=O)NC(Cc1ccc(cc1)Cl)C(=O)O

InChi [?]:

InChI=1/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)

InChi Info:

AuxInfo=1/1/N:1,3,4,12,16,13,15,10,11,14,9,18,6,2,17,8,19,20,7,5/E:(1,2,3)(4,5)(6,7)(17,18)/rA:20cCCCCOCONCCCCCCCCClCOO/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;s9;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₈ClNO₄
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	1

ZAP Information [?]

Total:	9.73266
Area:	500.51
Solvation:	-2.78009
Coulombic:	-61.8652

Bond Count [?]

All:	20
Single:	15
Double:	5
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	299.75
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	3.16
LogP (Chemaxon):	2.96

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