bis((3S)-5-(dimethylamino)-3-hydroxypentanoate);(2R,3S)-3-formyloxy-2,3-dihydroxypropanoic acid

C18H34N2O12-2 — CID 167663039

IUPACbis((3S)-5-(dimethylamino)-3-hydroxypentanoate);(2R,3S)-3-formyloxy-2,3-dihydroxypropanoic acid
SMILESCN(C)CC[C@H](O)CC(=O)[O-].CN(C)CC[C@H](O)CC(=O)[O-].O=CO[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/2C7H15NO3.C4H6O6/c2*1-8(2)4-3-6(9)5-7(10)11;5-1-10-4(9)2(6)3(7)8/h2*6,9H,3-5H2,1-2H3,(H,10,11);1-2,4,6,9H,(H,7,8)/p-2/t2*6-;2-,4-/m000/s1
InChIKeySFMCFESHLGYHPN-ZTIUJIBMSA-L
MW470.47 g/mol
LogP-5.20
Rot. Bonds14

About bis((3S)-5-(dimethylamino)-3-hydroxypentanoate);(2R,3S)-3-formyloxy-2,3-dihydroxypropanoic acid

bis((3S)-5-(dimethylamino)-3-hydroxypentanoate);(2R,3S)-3-formyloxy-2,3-dihydroxypropanoic acid (PubChem CID 167663039) has the molecular formula C18H34N2O12-2 and a molecular weight of 470.47 g/mol. Its IUPAC name is bis((3S)-5-(dimethylamino)-3-hydroxypentanoate);(2R,3S)-3-formyloxy-2,3-dihydroxypropanoic acid.

Molecular Properties

Compound Namebis((3S)-5-(dimethylamino)-3-hydroxypentanoate);(2R,3S)-3-formyloxy-2,3-dihydroxypropanoic acid
PubChem CID167663039
Molecular FormulaC18H34N2O12-2
Molecular Weight470.47 g/mol
Exact Mass470.21
IUPAC Namebis((3S)-5-(dimethylamino)-3-hydroxypentanoate);(2R,3S)-3-formyloxy-2,3-dihydroxypropanoic acid
SMILESCN(C)CC[C@H](O)CC(=O)[O-].CN(C)CC[C@H](O)CC(=O)[O-].O=CO[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/2C7H15NO3.C4H6O6/c2*1-8(2)4-3-6(9)5-7(10)11;5-1-10-4(9)2(6)3(7)8/h2*6,9H,3-5H2,1-2H3,(H,10,11);1-2,4,6,9H,(H,7,8)/p-2/t2*6-;2-,4-/m000/s1
InChIKeySFMCFESHLGYHPN-ZTIUJIBMSA-L
XLogP-5.20
TPSA231.26 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.47
LogP ≤ 5-5.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-6-methyloctanoate
CID 23176792
(3S)-3-hydroxyhexanedioate
CID 20848934
(2S)-4-(dimethylamino)-2-hydroxybutanal
CID 144793391
(3S)-3-hydroxyoctanoate
CID 86308677
bis(carbamothioic S-acid);N,N-dimethylpropan-1-amine;propan-2-yl formate
CID 173415903
4-(dimethylamino)-1-methoxybutan-2-ol
CID 115345876
3-formyloxy-4-(trimethylazaniumyl)butanoate
CID 78161207
1-(dimethylamino)-5-methylideneheptan-3-ol
CID 115346042
sodium;2,3-dihydroxybutanedioic acid;acetate
CID 89497134
magnesium bis(3-hydroxypentanoate)
CID 164775085
potassium 3-hydroxydodecanoate
CID 171061524
disodium;2,3-dihydroxybutanedioic acid;2-hydroxybutanedioate
CID 175410241

Frequently Asked Questions

What is the IUPAC name of bis((3S)-5-(dimethylamino)-3-hydroxypentanoate);(2R,3S)-3-formyloxy-2,3-dihydroxypropanoic acid?
The IUPAC name of bis((3S)-5-(dimethylamino)-3-hydroxypentanoate);(2R,3S)-3-formyloxy-2,3-dihydroxypropanoic acid (CID 167663039) is bis((3S)-5-(dimethylamino)-3-hydroxypentanoate);(2R,3S)-3-formyloxy-2,3-dihydroxypropanoic acid.
What is the SMILES notation for bis((3S)-5-(dimethylamino)-3-hydroxypentanoate);(2R,3S)-3-formyloxy-2,3-dihydroxypropanoic acid?
The canonical SMILES for bis((3S)-5-(dimethylamino)-3-hydroxypentanoate);(2R,3S)-3-formyloxy-2,3-dihydroxypropanoic acid is CN(C)CC[C@H](O)CC(=O)[O-].CN(C)CC[C@H](O)CC(=O)[O-].O=CO[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of bis((3S)-5-(dimethylamino)-3-hydroxypentanoate);(2R,3S)-3-formyloxy-2,3-dihydroxypropanoic acid?
The InChIKey is SFMCFESHLGYHPN-ZTIUJIBMSA-L. The full InChI is InChI=1S/2C7H15NO3.C4H6O6/c2*1-8(2)4-3-6(9)5-7(10)11;5-1-10-4(9)2(6)3(7)8/h2*6,9H,3-5H2,1-2H3,(H,10,11);1-2,4,6,9H,(H,7,8)/p-2/t2*6-;2-,4-/m000/s1.
What are the key properties of bis((3S)-5-(dimethylamino)-3-hydroxypentanoate);(2R,3S)-3-formyloxy-2,3-dihydroxypropanoic acid?
bis((3S)-5-(dimethylamino)-3-hydroxypentanoate);(2R,3S)-3-formyloxy-2,3-dihydroxypropanoic acid has a molecular weight of 470.47 g/mol, XLogP of -5.20, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3S)-5-(dimethylamino)-3-hydroxypentanoate);(2R,3S)-3-formyloxy-2,3-dihydroxypropanoic acid is sourced from PubChem (CID 167663039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).