(3S,6R)-6-(aminomethyl)-N-butyl-3,4,5-trihydroxyoxane-2-carboxamide

C11H22N2O5 — CID 71120958

IUPAC(3S,6R)-6-(aminomethyl)-N-butyl-3,4,5-trihydroxyoxane-2-carboxamide
SMILESCCCCNC(=O)C1O[C@H](CN)C(O)C(O)[C@@H]1O
InChIInChI=1S/C11H22N2O5/c1-2-3-4-13-11(17)10-9(16)8(15)7(14)6(5-12)18-10/h6-10,14-16H,2-5,12H2,1H3,(H,13,17)/t6-,7?,8?,9+,10?/m1/s1
InChIKeySXYPIXWEBKYHPZ-HIERMZOSSA-N
MW262.31 g/mol
LogP-2.29
Rot. Bonds5

About (3S,6R)-6-(aminomethyl)-N-butyl-3,4,5-trihydroxyoxane-2-carboxamide

(3S,6R)-6-(aminomethyl)-N-butyl-3,4,5-trihydroxyoxane-2-carboxamide (PubChem CID 71120958) has the molecular formula C11H22N2O5 and a molecular weight of 262.31 g/mol. Its IUPAC name is (3S,6R)-6-(aminomethyl)-N-butyl-3,4,5-trihydroxyoxane-2-carboxamide.

Molecular Properties

Compound Name(3S,6R)-6-(aminomethyl)-N-butyl-3,4,5-trihydroxyoxane-2-carboxamide
PubChem CID71120958
Molecular FormulaC11H22N2O5
Molecular Weight262.31 g/mol
Exact Mass262.15
IUPAC Name(3S,6R)-6-(aminomethyl)-N-butyl-3,4,5-trihydroxyoxane-2-carboxamide
SMILESCCCCNC(=O)C1O[C@H](CN)C(O)C(O)[C@@H]1O
InChIInChI=1S/C11H22N2O5/c1-2-3-4-13-11(17)10-9(16)8(15)7(14)6(5-12)18-10/h6-10,14-16H,2-5,12H2,1H3,(H,13,17)/t6-,7?,8?,9+,10?/m1/s1
InChIKeySXYPIXWEBKYHPZ-HIERMZOSSA-N
XLogP-2.29
TPSA125.04 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 5-2.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 (3S,6R)-6-(aminomethyl)-N-butyl-3,4,5-trihydroxyoxane-2-carboxamide?
The IUPAC name of (3S,6R)-6-(aminomethyl)-N-butyl-3,4,5-trihydroxyoxane-2-carboxamide (CID 71120958) is (3S,6R)-6-(aminomethyl)-N-butyl-3,4,5-trihydroxyoxane-2-carboxamide.
What is the SMILES notation for (3S,6R)-6-(aminomethyl)-N-butyl-3,4,5-trihydroxyoxane-2-carboxamide?
The canonical SMILES for (3S,6R)-6-(aminomethyl)-N-butyl-3,4,5-trihydroxyoxane-2-carboxamide is CCCCNC(=O)C1O[C@H](CN)C(O)C(O)[C@@H]1O.
What is the InChIKey of (3S,6R)-6-(aminomethyl)-N-butyl-3,4,5-trihydroxyoxane-2-carboxamide?
The InChIKey is SXYPIXWEBKYHPZ-HIERMZOSSA-N. The full InChI is InChI=1S/C11H22N2O5/c1-2-3-4-13-11(17)10-9(16)8(15)7(14)6(5-12)18-10/h6-10,14-16H,2-5,12H2,1H3,(H,13,17)/t6-,7?,8?,9+,10?/m1/s1.
What are the key properties of (3S,6R)-6-(aminomethyl)-N-butyl-3,4,5-trihydroxyoxane-2-carboxamide?
(3S,6R)-6-(aminomethyl)-N-butyl-3,4,5-trihydroxyoxane-2-carboxamide has a molecular weight of 262.31 g/mol, XLogP of -2.29, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-(aminomethyl)-N-butyl-3,4,5-trihydroxyoxane-2-carboxamide is sourced from PubChem (CID 71120958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).