Chemical ID: 3965800

CC(C)(CO)C(C(=O)NCCC(=O)O[Ca]OC(=O)CCNC(=O)C(C(C)(C)CO)O)O
Chemical ID:
3965800
Name [?]:
bis[3-(2,4-dihydroxy-3,3-dimethyl-butanoyl)aminopropanoyloxy]calcium
SMILES [?]:
CC(C)(CO)C(C(=O)NCCC(=O)O[Ca]OC(=O)CCNC(=O)C(C(C)(C)CO)O)O
InChi [?]:
InChI=1/2C9H17NO5.Ca/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;+2/p-2
InChi Info:
AuxInfo=1/1/N:1,3,11,10,4,12,6,7,2,9,5,13,14,31,8;26,27,19,20,28,17,24,22,25,21,29,16,18,30,23;15/E:2*(1,2)(12,13);/rA:31cCCCCOCCONCCCOOCaOCOCCNCOCCCCCOOO/rB:s1;s2;s2;s4;s2;s6;d7;s7;s9;s10;s11;d12;s12;s14;s15;s16;d17;s17;s19;s20;s21;d22;s22;s24;s25;s25;s25;s28;s24;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H32CaN2O10
All Atoms:31
Heavy Atoms:31
Chiral Atoms:2
ZAP Information [?]
Total:0.0
Area:0.0
Solvation:0.0
Coulombic:0.0
Bond Count [?]
All:30
Single:26
Double:4
Rotors:18
Chiral:0
Rigid Segments:13
Chemical Properties
Molecular Weight:476.532
H-Bond Donors:6
H-Bond Acceptors:12
XLogP:-1.98
LogP (Chemaxon):-1.19

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Descriptor Annotations

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