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Chemical ID: 6000959

Chemical ID:

6000959

Name [?]:

ethyl 4-[(4-methylthiazol-2-yl)carbamoylmethyl-propyl-amino]-4-oxo-butanoate

SMILES [?]:

CCCN(CC(=O)Nc1nc(cs1)C)C(=O)CCC(=O)OCC

InChi [?]:

InChI=1/C15H23N3O4S/c1-4-8-18(13(20)6-7-14(21)22-5-2)9-12(19)17-15-16-11(3)10-23-15/h10H,4-9H2,1-3H3,(H,16,17,19)

InChi Info:

AuxInfo=1/1/N:1,23,14,2,22,17,18,3,5,12,11,6,15,19,9,10,8,4,7,16,20,21,13/rA:23nCCCNCCONCNCCSCCOCCCOOCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s11;s4;d15;s15;s17;s18;d19;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₃N₃O₄S
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.0682
Area:	586.194
Solvation:	-4.58667
Coulombic:	-57.7486

Bond Count [?]

All:	23
Single:	18
Double:	5
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	341.427
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	0.61
LogP (Chemaxon):	0.95

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