2-[[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]tetradecanoic acid

C20H37NO8 — CID 12993258

IUPAC2-[[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]tetradecanoic acid
SMILESCCCCCCCCCCCCC(NC(=O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)O
InChIInChI=1S/C20H37NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13(19(26)27)21-18(25)17-15(23)14(22)16(24)20(28)29-17/h13-17,20,22-24,28H,2-12H2,1H3,(H,21,25)(H,26,27)/t13?,14-,15-,16+,17-,20?/m0/s1
InChIKeyZNROPLJQHMVOTQ-XJFKRBJFSA-N
MW419.52 g/mol
LogP0.67
Rot. Bonds14

About 2-[[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]tetradecanoic acid

2-[[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]tetradecanoic acid (PubChem CID 12993258) has the molecular formula C20H37NO8 and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-[[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]tetradecanoic acid.

Molecular Properties

Compound Name2-[[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]tetradecanoic acid
PubChem CID12993258
Molecular FormulaC20H37NO8
Molecular Weight419.52 g/mol
Exact Mass419.25
IUPAC Name2-[[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]tetradecanoic acid
SMILESCCCCCCCCCCCCC(NC(=O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)O
InChIInChI=1S/C20H37NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13(19(26)27)21-18(25)17-15(23)14(22)16(24)20(28)29-17/h13-17,20,22-24,28H,2-12H2,1H3,(H,21,25)(H,26,27)/t13?,14-,15-,16+,17-,20?/m0/s1
InChIKeyZNROPLJQHMVOTQ-XJFKRBJFSA-N
XLogP0.67
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 50.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]tetradecanoic acid?
The IUPAC name of 2-[[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]tetradecanoic acid (CID 12993258) is 2-[[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]tetradecanoic acid.
What is the SMILES notation for 2-[[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]tetradecanoic acid?
The canonical SMILES for 2-[[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]tetradecanoic acid is CCCCCCCCCCCCC(NC(=O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)O.
What is the InChIKey of 2-[[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]tetradecanoic acid?
The InChIKey is ZNROPLJQHMVOTQ-XJFKRBJFSA-N. The full InChI is InChI=1S/C20H37NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13(19(26)27)21-18(25)17-15(23)14(22)16(24)20(28)29-17/h13-17,20,22-24,28H,2-12H2,1H3,(H,21,25)(H,26,27)/t13?,14-,15-,16+,17-,20?/m0/s1.
What are the key properties of 2-[[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]tetradecanoic acid?
2-[[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]tetradecanoic acid has a molecular weight of 419.52 g/mol, XLogP of 0.67, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]tetradecanoic acid is sourced from PubChem (CID 12993258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).