2-(1,3-benzoxazole-5-carbonylamino)hexanoic acid

C14H16N2O4 — CID 108795182

IUPAC2-(1,3-benzoxazole-5-carbonylamino)hexanoic acid
SMILESCCCCC(NC(=O)c1ccc2ocnc2c1)C(=O)O
InChIInChI=1S/C14H16N2O4/c1-2-3-4-10(14(18)19)16-13(17)9-5-6-12-11(7-9)15-8-20-12/h5-8,10H,2-4H2,1H3,(H,16,17)(H,18,19)
InChIKeyIKWHFAXXVVOPEX-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.20
Rot. Bonds6

About 2-(1,3-benzoxazole-5-carbonylamino)hexanoic acid

2-(1,3-benzoxazole-5-carbonylamino)hexanoic acid (PubChem CID 108795182) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-(1,3-benzoxazole-5-carbonylamino)hexanoic acid.

Molecular Properties

Compound Name2-(1,3-benzoxazole-5-carbonylamino)hexanoic acid
PubChem CID108795182
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name2-(1,3-benzoxazole-5-carbonylamino)hexanoic acid
SMILESCCCCC(NC(=O)c1ccc2ocnc2c1)C(=O)O
InChIInChI=1S/C14H16N2O4/c1-2-3-4-10(14(18)19)16-13(17)9-5-6-12-11(7-9)15-8-20-12/h5-8,10H,2-4H2,1H3,(H,16,17)(H,18,19)
InChIKeyIKWHFAXXVVOPEX-UHFFFAOYSA-N
XLogP2.20
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid
CID 120615746
(2S)-2-[(4-ethoxybenzoyl)amino]hexanoic acid
CID 107144444
2-[(4-methylsulfanylbenzoyl)amino]hexanoic acid
CID 43387142
2-(quinoxaline-6-carbonylamino)pentanoic acid
CID 62849348
2-[[4-(phenylcarbamoyl)benzoyl]amino]hexanoic acid
CID 120537960
2-[(3-chlorobenzoyl)amino]hexanoic acid
CID 43386912
(2S)-2-[(4-benzamidobenzoyl)amino]hexanoic acid
CID 120614965
(2S)-2-[(3-hydroxy-4-methoxybenzoyl)amino]hexanoic acid
CID 107144546
(2S)-2-[(4-butoxybenzoyl)amino]pentanoic acid
CID 107564279
(2S)-2-[(4-propan-2-ylsulfonylbenzoyl)amino]hexanoic acid
CID 120614918
(2S)-2-[[4-(trifluoromethoxy)benzoyl]amino]hexanoic acid
CID 120614931
(2S)-2-[[3-(dimethylcarbamoyl)benzoyl]amino]hexanoic acid
CID 120614981

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazole-5-carbonylamino)hexanoic acid?
The IUPAC name of 2-(1,3-benzoxazole-5-carbonylamino)hexanoic acid (CID 108795182) is 2-(1,3-benzoxazole-5-carbonylamino)hexanoic acid.
What is the SMILES notation for 2-(1,3-benzoxazole-5-carbonylamino)hexanoic acid?
The canonical SMILES for 2-(1,3-benzoxazole-5-carbonylamino)hexanoic acid is CCCCC(NC(=O)c1ccc2ocnc2c1)C(=O)O.
What is the InChIKey of 2-(1,3-benzoxazole-5-carbonylamino)hexanoic acid?
The InChIKey is IKWHFAXXVVOPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-2-3-4-10(14(18)19)16-13(17)9-5-6-12-11(7-9)15-8-20-12/h5-8,10H,2-4H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-(1,3-benzoxazole-5-carbonylamino)hexanoic acid?
2-(1,3-benzoxazole-5-carbonylamino)hexanoic acid has a molecular weight of 276.29 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazole-5-carbonylamino)hexanoic acid is sourced from PubChem (CID 108795182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).