Chemical ID: 3965459

CC1(C(N2C(S1)C(C2=O)NC(=O)C(c3ccccc3)N)C(=O)O)C
Chemical ID:
3965459
Name [?]:
6-(2-amino-2-phenyl-acetyl)amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES [?]:
CC1(C(N2C(S1)C(C2=O)NC(=O)C(c3ccccc3)N)C(=O)O)C
InChi [?]:
InChI=1/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,24,17,16,18,15,19,14,13,7,3,11,8,5,21,2,20,10,4,12,9,22,23,6/E:(1,2)(4,5)(6,7)(22,23)/rA:24cCCCNCSCCONCOCCCCCCCNCOOC/rB:s1;s2;s3;s4;s2s5;s5;s4s7;d8;s7;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s13;s3;d21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H19N3O4S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:4
ZAP Information [?]
Total:8.09218
Area:525.078
Solvation:-5.03477
Coulombic:-78.0607
Bond Count [?]
All:26
Single:20
Double:6
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:349.406
H-Bond Donors:4
H-Bond Acceptors:7
XLogP:0.43
LogP (Chemaxon):-3.6

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