N-(3-amino-3-methylpentyl)-3-hydroxy-4-oxopyran-2-carboxamide

C12H18N2O4 — CID 89080903

IUPACN-(3-amino-3-methylpentyl)-3-hydroxy-4-oxopyran-2-carboxamide
SMILESCCC(C)(N)CCNC(=O)c1occc(=O)c1O
InChIInChI=1S/C12H18N2O4/c1-3-12(2,13)5-6-14-11(17)10-9(16)8(15)4-7-18-10/h4,7,16H,3,5-6,13H2,1-2H3,(H,14,17)
InChIKeyVLDLZGHGLNHTNE-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.59
Rot. Bonds5

About N-(3-amino-3-methylpentyl)-3-hydroxy-4-oxopyran-2-carboxamide

N-(3-amino-3-methylpentyl)-3-hydroxy-4-oxopyran-2-carboxamide (PubChem CID 89080903) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is N-(3-amino-3-methylpentyl)-3-hydroxy-4-oxopyran-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-methylpentyl)-3-hydroxy-4-oxopyran-2-carboxamide
PubChem CID89080903
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC NameN-(3-amino-3-methylpentyl)-3-hydroxy-4-oxopyran-2-carboxamide
SMILESCCC(C)(N)CCNC(=O)c1occc(=O)c1O
InChIInChI=1S/C12H18N2O4/c1-3-12(2,13)5-6-14-11(17)10-9(16)8(15)4-7-18-10/h4,7,16H,3,5-6,13H2,1-2H3,(H,14,17)
InChIKeyVLDLZGHGLNHTNE-UHFFFAOYSA-N
XLogP0.59
TPSA105.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-methylpentyl)-3-hydroxy-4-oxopyran-2-carboxamide?
The IUPAC name of N-(3-amino-3-methylpentyl)-3-hydroxy-4-oxopyran-2-carboxamide (CID 89080903) is N-(3-amino-3-methylpentyl)-3-hydroxy-4-oxopyran-2-carboxamide.
What is the SMILES notation for N-(3-amino-3-methylpentyl)-3-hydroxy-4-oxopyran-2-carboxamide?
The canonical SMILES for N-(3-amino-3-methylpentyl)-3-hydroxy-4-oxopyran-2-carboxamide is CCC(C)(N)CCNC(=O)c1occc(=O)c1O.
What is the InChIKey of N-(3-amino-3-methylpentyl)-3-hydroxy-4-oxopyran-2-carboxamide?
The InChIKey is VLDLZGHGLNHTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-12(2,13)5-6-14-11(17)10-9(16)8(15)4-7-18-10/h4,7,16H,3,5-6,13H2,1-2H3,(H,14,17).
What are the key properties of N-(3-amino-3-methylpentyl)-3-hydroxy-4-oxopyran-2-carboxamide?
N-(3-amino-3-methylpentyl)-3-hydroxy-4-oxopyran-2-carboxamide has a molecular weight of 254.29 g/mol, XLogP of 0.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-methylpentyl)-3-hydroxy-4-oxopyran-2-carboxamide is sourced from PubChem (CID 89080903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).