N-(2-amino-2-ethylpentyl)-6-(azidomethyl)-3-hydroxy-4-oxopyran-2-carboxamide

C14H21N5O4 — CID 89390546

IUPACN-(2-amino-2-ethylpentyl)-6-(azidomethyl)-3-hydroxy-4-oxopyran-2-carboxamide
SMILESCCCC(N)(CC)CNC(=O)c1oc(CN=[N+]=[N-])cc(=O)c1O
InChIInChI=1S/C14H21N5O4/c1-3-5-14(15,4-2)8-17-13(22)12-11(21)10(20)6-9(23-12)7-18-19-16/h6,21H,3-5,7-8,15H2,1-2H3,(H,17,22)
InChIKeyLSESCGLUSLTNIK-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.79
Rot. Bonds8

About N-(2-amino-2-ethylpentyl)-6-(azidomethyl)-3-hydroxy-4-oxopyran-2-carboxamide

N-(2-amino-2-ethylpentyl)-6-(azidomethyl)-3-hydroxy-4-oxopyran-2-carboxamide (PubChem CID 89390546) has the molecular formula C14H21N5O4 and a molecular weight of 323.35 g/mol. Its IUPAC name is N-(2-amino-2-ethylpentyl)-6-(azidomethyl)-3-hydroxy-4-oxopyran-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-ethylpentyl)-6-(azidomethyl)-3-hydroxy-4-oxopyran-2-carboxamide
PubChem CID89390546
Molecular FormulaC14H21N5O4
Molecular Weight323.35 g/mol
Exact Mass323.16
IUPAC NameN-(2-amino-2-ethylpentyl)-6-(azidomethyl)-3-hydroxy-4-oxopyran-2-carboxamide
SMILESCCCC(N)(CC)CNC(=O)c1oc(CN=[N+]=[N-])cc(=O)c1O
InChIInChI=1S/C14H21N5O4/c1-3-5-14(15,4-2)8-17-13(22)12-11(21)10(20)6-9(23-12)7-18-19-16/h6,21H,3-5,7-8,15H2,1-2H3,(H,17,22)
InChIKeyLSESCGLUSLTNIK-UHFFFAOYSA-N
XLogP1.79
TPSA154.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-ethylpentyl)-6-(azidomethyl)-3-hydroxy-4-oxopyran-2-carboxamide?
The IUPAC name of N-(2-amino-2-ethylpentyl)-6-(azidomethyl)-3-hydroxy-4-oxopyran-2-carboxamide (CID 89390546) is N-(2-amino-2-ethylpentyl)-6-(azidomethyl)-3-hydroxy-4-oxopyran-2-carboxamide.
What is the SMILES notation for N-(2-amino-2-ethylpentyl)-6-(azidomethyl)-3-hydroxy-4-oxopyran-2-carboxamide?
The canonical SMILES for N-(2-amino-2-ethylpentyl)-6-(azidomethyl)-3-hydroxy-4-oxopyran-2-carboxamide is CCCC(N)(CC)CNC(=O)c1oc(CN=[N+]=[N-])cc(=O)c1O.
What is the InChIKey of N-(2-amino-2-ethylpentyl)-6-(azidomethyl)-3-hydroxy-4-oxopyran-2-carboxamide?
The InChIKey is LSESCGLUSLTNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O4/c1-3-5-14(15,4-2)8-17-13(22)12-11(21)10(20)6-9(23-12)7-18-19-16/h6,21H,3-5,7-8,15H2,1-2H3,(H,17,22).
What are the key properties of N-(2-amino-2-ethylpentyl)-6-(azidomethyl)-3-hydroxy-4-oxopyran-2-carboxamide?
N-(2-amino-2-ethylpentyl)-6-(azidomethyl)-3-hydroxy-4-oxopyran-2-carboxamide has a molecular weight of 323.35 g/mol, XLogP of 1.79, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-ethylpentyl)-6-(azidomethyl)-3-hydroxy-4-oxopyran-2-carboxamide is sourced from PubChem (CID 89390546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).