6-[(3-amino-3-methylpentyl)carbamoyl]-5-hydroxy-4-oxopyran-2-carboxylic acid

C13H18N2O6 — CID 89080858

IUPAC6-[(3-amino-3-methylpentyl)carbamoyl]-5-hydroxy-4-oxopyran-2-carboxylic acid
SMILESCCC(C)(N)CCNC(=O)c1oc(C(=O)O)cc(=O)c1O
InChIInChI=1S/C13H18N2O6/c1-3-13(2,14)4-5-15-11(18)10-9(17)7(16)6-8(21-10)12(19)20/h6,17H,3-5,14H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyBAZLEYMVICGECO-UHFFFAOYSA-N
MW298.30 g/mol
LogP0.29
Rot. Bonds6

About 6-[(3-amino-3-methylpentyl)carbamoyl]-5-hydroxy-4-oxopyran-2-carboxylic acid

6-[(3-amino-3-methylpentyl)carbamoyl]-5-hydroxy-4-oxopyran-2-carboxylic acid (PubChem CID 89080858) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is 6-[(3-amino-3-methylpentyl)carbamoyl]-5-hydroxy-4-oxopyran-2-carboxylic acid.

Molecular Properties

Compound Name6-[(3-amino-3-methylpentyl)carbamoyl]-5-hydroxy-4-oxopyran-2-carboxylic acid
PubChem CID89080858
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name6-[(3-amino-3-methylpentyl)carbamoyl]-5-hydroxy-4-oxopyran-2-carboxylic acid
SMILESCCC(C)(N)CCNC(=O)c1oc(C(=O)O)cc(=O)c1O
InChIInChI=1S/C13H18N2O6/c1-3-13(2,14)4-5-15-11(18)10-9(17)7(16)6-8(21-10)12(19)20/h6,17H,3-5,14H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyBAZLEYMVICGECO-UHFFFAOYSA-N
XLogP0.29
TPSA142.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

6-(Ethylcarbamoyl)-3-hydroxy-4-oxo-pyran-2-carboxylic acid
CID 3010944
N-(3-amino-3-methylpentyl)-3-hydroxy-6-methyl-4-oxopyran-2-carboxamide
CID 89080853
N-(3-amino-3-methylpentyl)-3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-carboxamide
CID 89080855
N-(3-amino-3-ethylpentyl)-3-hydroxy-4-oxopyran-2-carboxamide
CID 89080857
N-(3-amino-3-methylpentyl)-3-hydroxy-4-oxopyran-2-carboxamide
CID 89080903
6-[(2-Amino-2-methylpentyl)carbamoyl]-5-hydroxy-4-oxopyran-2-carboxylic acid
CID 89390537
N-(2-amino-2-ethylbutyl)-3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-carboxamide
CID 89390541
6-[(2-Amino-2-ethylpentyl)carbamoyl]-5-hydroxy-4-oxopyran-2-carboxylic acid
CID 89390544

Frequently Asked Questions

What is the IUPAC name of 6-[(3-amino-3-methylpentyl)carbamoyl]-5-hydroxy-4-oxopyran-2-carboxylic acid?
The IUPAC name of 6-[(3-amino-3-methylpentyl)carbamoyl]-5-hydroxy-4-oxopyran-2-carboxylic acid (CID 89080858) is 6-[(3-amino-3-methylpentyl)carbamoyl]-5-hydroxy-4-oxopyran-2-carboxylic acid.
What is the SMILES notation for 6-[(3-amino-3-methylpentyl)carbamoyl]-5-hydroxy-4-oxopyran-2-carboxylic acid?
The canonical SMILES for 6-[(3-amino-3-methylpentyl)carbamoyl]-5-hydroxy-4-oxopyran-2-carboxylic acid is CCC(C)(N)CCNC(=O)c1oc(C(=O)O)cc(=O)c1O.
What is the InChIKey of 6-[(3-amino-3-methylpentyl)carbamoyl]-5-hydroxy-4-oxopyran-2-carboxylic acid?
The InChIKey is BAZLEYMVICGECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-3-13(2,14)4-5-15-11(18)10-9(17)7(16)6-8(21-10)12(19)20/h6,17H,3-5,14H2,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 6-[(3-amino-3-methylpentyl)carbamoyl]-5-hydroxy-4-oxopyran-2-carboxylic acid?
6-[(3-amino-3-methylpentyl)carbamoyl]-5-hydroxy-4-oxopyran-2-carboxylic acid has a molecular weight of 298.30 g/mol, XLogP of 0.29, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-amino-3-methylpentyl)carbamoyl]-5-hydroxy-4-oxopyran-2-carboxylic acid is sourced from PubChem (CID 89080858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).