4-[(2S)-2-aminohexanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid

C15H20N2O4 — CID 107146294

IUPAC4-[(2S)-2-aminohexanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
SMILESCCCC[C@H](N)C(=O)N1CCOc2c(C(=O)O)cccc21
InChIInChI=1S/C15H20N2O4/c1-2-3-6-11(16)14(18)17-8-9-21-13-10(15(19)20)5-4-7-12(13)17/h4-5,7,11H,2-3,6,8-9,16H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyUNCTWEQJQFMBSU-NSHDSACASA-N
MW292.33 g/mol
LogP1.63
Rot. Bonds5

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

4-[(2S)-2-aminohexanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (PubChem CID 107146294) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 4-[(2S)-2-aminohexanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.

Molecular Properties

Compound Name4-[(2S)-2-aminohexanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
PubChem CID107146294
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name4-[(2S)-2-aminohexanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
SMILESCCCC[C@H](N)C(=O)N1CCOc2c(C(=O)O)cccc21
InChIInChI=1S/C15H20N2O4/c1-2-3-6-11(16)14(18)17-8-9-21-13-10(15(19)20)5-4-7-12(13)17/h4-5,7,11H,2-3,6,8-9,16H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyUNCTWEQJQFMBSU-NSHDSACASA-N
XLogP1.63
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2R)-2-aminopentanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 103871152
4-(3-methoxy-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 103019172
4-amino-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-5-oxopentanoic acid
CID 64890115
(2S)-2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one;hydrochloride
CID 119293296
2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methylsulfonylbutan-1-one
CID 61258539
4-(2-methylcyclopentanecarbonyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 107175852
1-(2-aminohexanoyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 61157599
(2S)-2-amino-1-(2-phenylmorpholin-4-yl)hexan-1-one
CID 103831208
2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]hexan-1-one
CID 60853847
2-amino-1-[4-(2-fluorophenyl)piperazin-1-yl]hexan-1-one
CID 60918849
4-(thiatriazol-5-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 114913568
4-hept-6-enyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 107007885

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-aminohexanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The IUPAC name of 4-[(2S)-2-aminohexanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (CID 107146294) is 4-[(2S)-2-aminohexanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.
What is the SMILES notation for 4-[(2S)-2-aminohexanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The canonical SMILES for 4-[(2S)-2-aminohexanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is CCCC[C@H](N)C(=O)N1CCOc2c(C(=O)O)cccc21.
What is the InChIKey of 4-[(2S)-2-aminohexanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The InChIKey is UNCTWEQJQFMBSU-NSHDSACASA-N. The full InChI is InChI=1S/C15H20N2O4/c1-2-3-6-11(16)14(18)17-8-9-21-13-10(15(19)20)5-4-7-12(13)17/h4-5,7,11H,2-3,6,8-9,16H2,1H3,(H,19,20)/t11-/m0/s1.
What are the key properties of 4-[(2S)-2-aminohexanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
4-[(2S)-2-aminohexanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid has a molecular weight of 292.33 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-aminohexanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is sourced from PubChem (CID 107146294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).