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Chemical ID: 6662528

Chemical ID:

6662528

Name [?]:

methyl 3-(benzyl-(2-methoxycarbonylethyl)amino)propanoate

SMILES [?]:

COC(=O)CCN(CCC(=O)OC)Cc1ccccc1

InChi [?]:

InChI=1/C15H21NO4/c1-19-14(17)8-10-16(11-9-15(18)20-2)12-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,13,18,17,19,16,20,5,9,6,8,14,15,3,10,7,4,11,2,12/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)(19,20)/rA:20nCOCOCCNCCCOOCCCCCCCC/rB:s1;s2;d3;s3;s5;s6;s7;s8;s9;d10;s10;s12;s7;s14;s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₁NO₄
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	9.36938
Area:	518.013
Solvation:	-3.58094
Coulombic:	-41.7568

Bond Count [?]

All:	20
Single:	15
Double:	5
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	279.332
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	1.5
LogP (Chemaxon):	1.44

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value