bis[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyloxy]alumanyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate

C27H48AlN3O15 — CID 141372356

IUPACbis[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyloxy]alumanyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O[Al](OC(=O)CCNC(=O)[C@H](O)C(C)(C)CO)OC(=O)CCNC(=O)[C@H](O)C(C)(C)CO
InChIInChI=1S/3C9H17NO5.Al/c3*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h3*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;;+3/p-3/t3*7-;/m000./s1
InChIKeyVYAMLGQMAOXMCB-PCBFIGTISA-K
MW681.67 g/mol
LogP-3.74
Rot. Bonds21

About bis[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyloxy]alumanyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate

bis[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyloxy]alumanyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate (PubChem CID 141372356) has the molecular formula C27H48AlN3O15 and a molecular weight of 681.67 g/mol. Its IUPAC name is bis[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyloxy]alumanyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate.

Molecular Properties

Compound Namebis[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyloxy]alumanyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
PubChem CID141372356
Molecular FormulaC27H48AlN3O15
Molecular Weight681.67 g/mol
Exact Mass681.29
IUPAC Namebis[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyloxy]alumanyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O[Al](OC(=O)CCNC(=O)[C@H](O)C(C)(C)CO)OC(=O)CCNC(=O)[C@H](O)C(C)(C)CO
InChIInChI=1S/3C9H17NO5.Al/c3*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h3*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;;+3/p-3/t3*7-;/m000./s1
InChIKeyVYAMLGQMAOXMCB-PCBFIGTISA-K
XLogP-3.74
TPSA287.58 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.67
LogP ≤ 5-3.74
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze bis[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyloxy]alumanyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyloxy]alumanyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate?
The IUPAC name of bis[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyloxy]alumanyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate (CID 141372356) is bis[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyloxy]alumanyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate.
What is the SMILES notation for bis[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyloxy]alumanyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate?
The canonical SMILES for bis[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyloxy]alumanyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate is CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O[Al](OC(=O)CCNC(=O)[C@H](O)C(C)(C)CO)OC(=O)CCNC(=O)[C@H](O)C(C)(C)CO.
What is the InChIKey of bis[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyloxy]alumanyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate?
The InChIKey is VYAMLGQMAOXMCB-PCBFIGTISA-K. The full InChI is InChI=1S/3C9H17NO5.Al/c3*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h3*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;;+3/p-3/t3*7-;/m000./s1.
What are the key properties of bis[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyloxy]alumanyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate?
bis[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyloxy]alumanyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate has a molecular weight of 681.67 g/mol, XLogP of -3.74, 21 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyloxy]alumanyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate is sourced from PubChem (CID 141372356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).