Chemical ID: 3967202

CC1C(C(NC1=O)(C(C(C)C)O)C(=O)SCC(C(=O)O)NC(=O)C)O
Chemical ID:
3967202
Name [?]:
2-acetamido-3-[3-hydroxy-2-(1-hydroxy-2-methyl-propyl)-4-methyl-5-oxo-pyrrolidin-2-yl]carbonylsulfanyl-propanoic acid
SMILES [?]:
CC1C(C(NC1=O)(C(C(C)C)O)C(=O)SCC(C(=O)O)NC(=O)C)O
InChi [?]:
InChI=1/C15H24N2O7S/c1-6(2)10(19)15(11(20)7(3)12(21)17-15)14(24)25-5-9(13(22)23)16-8(4)18/h6-7,9-11,19-20H,5H2,1-4H3,(H,16,18)(H,17,21)(H,22,23)
InChi Info:
AuxInfo=1/1/N:10,11,1,24,16,9,2,22,17,8,3,6,18,13,4,21,5,23,12,25,7,19,20,14,15/E:(1,2)(22,23)/rA:25cCCCCNCOCCCCOCOSCCCOONCOCO/rB:s1;s2;s3;s4;s2s5;d6;s4;s8;s9;s9;s8;s4;d13;s13;s15;s16;s17;d18;s18;s17;s21;d22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H24N2O7S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:5
ZAP Information [?]
Total:7.91574
Area:564.059
Solvation:-6.18573
Coulombic:-110.191
Bond Count [?]
All:25
Single:21
Double:4
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:376.426
H-Bond Donors:5
H-Bond Acceptors:9
XLogP:-1.13
LogP (Chemaxon):-1.05

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