dicalcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;hydride

C18H36Ca2N2O9 — CID 173070282

IUPACdicalcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;hydride
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCC(=O)OC(=O)CCNC(=O)[C@H](O)C(C)(C)CO.[Ca+2].[Ca+2].[H-].[H-].[H-].[H-]
InChIInChI=1S/C18H32N2O9.2Ca.4H/c1-17(2,9-21)13(25)15(27)19-7-5-11(23)29-12(24)6-8-20-16(28)14(26)18(3,4)10-22;;;;;;/h13-14,21-22,25-26H,5-10H2,1-4H3,(H,19,27)(H,20,28);;;;;;/q;2*+2;4*-1/t13-,14-;;;;;;/m0....../s1
InChIKeyRSMWBLQSAGSWSF-ROOZOVJJSA-N
MW504.65 g/mol
LogP-2.48
Rot. Bonds12

About dicalcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;hydride

dicalcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;hydride (PubChem CID 173070282) has the molecular formula C18H36Ca2N2O9 and a molecular weight of 504.65 g/mol. Its IUPAC name is dicalcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;hydride.

Molecular Properties

Compound Namedicalcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;hydride
PubChem CID173070282
Molecular FormulaC18H36Ca2N2O9
Molecular Weight504.65 g/mol
Exact Mass504.17
IUPAC Namedicalcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;hydride
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCC(=O)OC(=O)CCNC(=O)[C@H](O)C(C)(C)CO.[Ca+2].[Ca+2].[H-].[H-].[H-].[H-]
InChIInChI=1S/C18H32N2O9.2Ca.4H/c1-17(2,9-21)13(25)15(27)19-7-5-11(23)29-12(24)6-8-20-16(28)14(26)18(3,4)10-22;;;;;;/h13-14,21-22,25-26H,5-10H2,1-4H3,(H,19,27)(H,20,28);;;;;;/q;2*+2;4*-1/t13-,14-;;;;;;/m0....../s1
InChIKeyRSMWBLQSAGSWSF-ROOZOVJJSA-N
XLogP-2.48
TPSA182.49 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 5-2.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicalcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;hydride?
The IUPAC name of dicalcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;hydride (CID 173070282) is dicalcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;hydride.
What is the SMILES notation for dicalcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;hydride?
The canonical SMILES for dicalcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;hydride is CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)OC(=O)CCNC(=O)[C@H](O)C(C)(C)CO.[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].
What is the InChIKey of dicalcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;hydride?
The InChIKey is RSMWBLQSAGSWSF-ROOZOVJJSA-N. The full InChI is InChI=1S/C18H32N2O9.2Ca.4H/c1-17(2,9-21)13(25)15(27)19-7-5-11(23)29-12(24)6-8-20-16(28)14(26)18(3,4)10-22;;;;;;/h13-14,21-22,25-26H,5-10H2,1-4H3,(H,19,27)(H,20,28);;;;;;/q;2*+2;4*-1/t13-,14-;;;;;;/m0....../s1.
What are the key properties of dicalcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;hydride?
dicalcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;hydride has a molecular weight of 504.65 g/mol, XLogP of -2.48, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;hydride is sourced from PubChem (CID 173070282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).