(3S,6R)-N-butyl-3,4,5-trihydroxy-6-[(2-methylpropanoylamino)methyl]oxane-2-carboxamide

C15H28N2O6 — CID 71120964

IUPAC(3S,6R)-N-butyl-3,4,5-trihydroxy-6-[(2-methylpropanoylamino)methyl]oxane-2-carboxamide
SMILESCCCCNC(=O)C1O[C@H](CNC(=O)C(C)C)C(O)C(O)[C@@H]1O
InChIInChI=1S/C15H28N2O6/c1-4-5-6-16-15(22)13-12(20)11(19)10(18)9(23-13)7-17-14(21)8(2)3/h8-13,18-20H,4-7H2,1-3H3,(H,16,22)(H,17,21)/t9-,10?,11?,12+,13?/m1/s1
InChIKeyVZULUZPWCGLECI-FDODLTCHSA-N
MW332.40 g/mol
LogP-1.48
Rot. Bonds7

About (3S,6R)-N-butyl-3,4,5-trihydroxy-6-[(2-methylpropanoylamino)methyl]oxane-2-carboxamide

(3S,6R)-N-butyl-3,4,5-trihydroxy-6-[(2-methylpropanoylamino)methyl]oxane-2-carboxamide (PubChem CID 71120964) has the molecular formula C15H28N2O6 and a molecular weight of 332.40 g/mol. Its IUPAC name is (3S,6R)-N-butyl-3,4,5-trihydroxy-6-[(2-methylpropanoylamino)methyl]oxane-2-carboxamide.

Molecular Properties

Compound Name(3S,6R)-N-butyl-3,4,5-trihydroxy-6-[(2-methylpropanoylamino)methyl]oxane-2-carboxamide
PubChem CID71120964
Molecular FormulaC15H28N2O6
Molecular Weight332.40 g/mol
Exact Mass332.19
IUPAC Name(3S,6R)-N-butyl-3,4,5-trihydroxy-6-[(2-methylpropanoylamino)methyl]oxane-2-carboxamide
SMILESCCCCNC(=O)C1O[C@H](CNC(=O)C(C)C)C(O)C(O)[C@@H]1O
InChIInChI=1S/C15H28N2O6/c1-4-5-6-16-15(22)13-12(20)11(19)10(18)9(23-13)7-17-14(21)8(2)3/h8-13,18-20H,4-7H2,1-3H3,(H,16,22)(H,17,21)/t9-,10?,11?,12+,13?/m1/s1
InChIKeyVZULUZPWCGLECI-FDODLTCHSA-N
XLogP-1.48
TPSA128.12 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 5-1.48
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)-N-butyl-3,4,5-trihydroxy-6-[(2-methylpropanoylamino)methyl]oxane-2-carboxamide?
The IUPAC name of (3S,6R)-N-butyl-3,4,5-trihydroxy-6-[(2-methylpropanoylamino)methyl]oxane-2-carboxamide (CID 71120964) is (3S,6R)-N-butyl-3,4,5-trihydroxy-6-[(2-methylpropanoylamino)methyl]oxane-2-carboxamide.
What is the SMILES notation for (3S,6R)-N-butyl-3,4,5-trihydroxy-6-[(2-methylpropanoylamino)methyl]oxane-2-carboxamide?
The canonical SMILES for (3S,6R)-N-butyl-3,4,5-trihydroxy-6-[(2-methylpropanoylamino)methyl]oxane-2-carboxamide is CCCCNC(=O)C1O[C@H](CNC(=O)C(C)C)C(O)C(O)[C@@H]1O.
What is the InChIKey of (3S,6R)-N-butyl-3,4,5-trihydroxy-6-[(2-methylpropanoylamino)methyl]oxane-2-carboxamide?
The InChIKey is VZULUZPWCGLECI-FDODLTCHSA-N. The full InChI is InChI=1S/C15H28N2O6/c1-4-5-6-16-15(22)13-12(20)11(19)10(18)9(23-13)7-17-14(21)8(2)3/h8-13,18-20H,4-7H2,1-3H3,(H,16,22)(H,17,21)/t9-,10?,11?,12+,13?/m1/s1.
What are the key properties of (3S,6R)-N-butyl-3,4,5-trihydroxy-6-[(2-methylpropanoylamino)methyl]oxane-2-carboxamide?
(3S,6R)-N-butyl-3,4,5-trihydroxy-6-[(2-methylpropanoylamino)methyl]oxane-2-carboxamide has a molecular weight of 332.40 g/mol, XLogP of -1.48, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-N-butyl-3,4,5-trihydroxy-6-[(2-methylpropanoylamino)methyl]oxane-2-carboxamide is sourced from PubChem (CID 71120964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).