4-[(2R)-2-aminopentanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid

C14H18N2O4 — CID 103871152

IUPAC4-[(2R)-2-aminopentanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
SMILESCCC[C@@H](N)C(=O)N1CCOc2c(C(=O)O)cccc21
InChIInChI=1S/C14H18N2O4/c1-2-4-10(15)13(17)16-7-8-20-12-9(14(18)19)5-3-6-11(12)16/h3,5-6,10H,2,4,7-8,15H2,1H3,(H,18,19)/t10-/m1/s1
InChIKeyVXEYFUHKNSXOCU-SNVBAGLBSA-N
MW278.31 g/mol
LogP1.24
Rot. Bonds4

About 4-[(2R)-2-aminopentanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid

4-[(2R)-2-aminopentanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (PubChem CID 103871152) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-[(2R)-2-aminopentanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.

Molecular Properties

Compound Name4-[(2R)-2-aminopentanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
PubChem CID103871152
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name4-[(2R)-2-aminopentanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
SMILESCCC[C@@H](N)C(=O)N1CCOc2c(C(=O)O)cccc21
InChIInChI=1S/C14H18N2O4/c1-2-4-10(15)13(17)16-7-8-20-12-9(14(18)19)5-3-6-11(12)16/h3,5-6,10H,2,4,7-8,15H2,1H3,(H,18,19)/t10-/m1/s1
InChIKeyVXEYFUHKNSXOCU-SNVBAGLBSA-N
XLogP1.24
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-aminopentanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The IUPAC name of 4-[(2R)-2-aminopentanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (CID 103871152) is 4-[(2R)-2-aminopentanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.
What is the SMILES notation for 4-[(2R)-2-aminopentanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The canonical SMILES for 4-[(2R)-2-aminopentanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is CCC[C@@H](N)C(=O)N1CCOc2c(C(=O)O)cccc21.
What is the InChIKey of 4-[(2R)-2-aminopentanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The InChIKey is VXEYFUHKNSXOCU-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-2-4-10(15)13(17)16-7-8-20-12-9(14(18)19)5-3-6-11(12)16/h3,5-6,10H,2,4,7-8,15H2,1H3,(H,18,19)/t10-/m1/s1.
What are the key properties of 4-[(2R)-2-aminopentanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
4-[(2R)-2-aminopentanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-aminopentanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is sourced from PubChem (CID 103871152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).