Chemical ID: 4796522

CC1(CCS(=O)(=O)C1)NC(=O)NCC(=O)O
Chemical ID:
4796522
Name [?]:
2-[(3-methyl-1,1-dioxo-thiolan-3-yl)carbamoylamino]acetic acid
SMILES [?]:
CC1(CCS(=O)(=O)C1)NC(=O)NCC(=O)O
InChi [?]:
InChI=1/C8H14N2O5S/c1-8(2-3-16(14,15)5-8)10-7(13)9-4-6(11)12/h2-5H2,1H3,(H,11,12)(H2,9,10,13)
InChi Info:
AuxInfo=1/1/N:1,3,4,13,8,14,10,2,12,9,15,16,11,6,7,5/E:(11,12)(14,15)/CRV:16.6/rA:16cCCCCSOOCNCONCCOO/rB:s1;s2;s3;s4;d5;d5;s2s5;s2;s9;d10;s10;s12;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C8H14N2O5S
All Atoms:16
Heavy Atoms:16
Chiral Atoms:1
ZAP Information [?]
Total:5.94037
Area:414.276
Solvation:-4.41653
Coulombic:-61.1093
Bond Count [?]
All:16
Single:12
Double:4
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:250.273
H-Bond Donors:3
H-Bond Acceptors:7
XLogP:-0.92
LogP (Chemaxon):-2.41

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue