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Chemical ID: 7343615

CSCCC(C(=O)NC(Cc1ccccc1)C(=O)O)n2c(=O)c3ccccc3[nH]c2=O

Chemical ID:

7343615

Name [?]:

2-[2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-butanoyl]amino-3-phenyl-propanoic acid

SMILES [?]:

CSCCC(C(=O)NC(Cc1ccccc1)C(=O)O)n2c(=O)c3ccccc3[nH]c2=O

InChi [?]:

InChI=1/C22H23N3O5S/c1-31-12-11-18(25-20(27)15-9-5-6-10-16(15)24-22(25)30)19(26)23-17(21(28)29)13-14-7-3-2-4-8-14/h2-10,17-18H,11-13H2,1H3,(H,23,26)(H,24,30)(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,14,13,15,25,26,12,16,24,27,4,3,10,11,23,28,9,5,6,21,17,30,8,29,20,7,22,18,19,31,2/E:(3,4)(7,8)(28,29)/rA:31cCSCCCCONCCCCCCCCCOONCOCCCCCCNCO/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s11;d12;s13;d14;d11s15;s9;d17;s17;s5;s20;d21;s21;s23;d24;s25;d26;d23s27;s28;s20s29;d30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃N₃O₅S
All Atoms:	54
Heavy Atoms:	31
Chiral Atoms:	2

ZAP Information [?]

Total:	11.2927
Area:	658.494
Solvation:	-5.16962
Coulombic:	-89.413

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	441.501
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	2.64
LogP (Chemaxon):	3.14

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

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Chemical Mix	Source	External ID	Descriptor	Value