2-(1,3-benzoxazol-2-ylamino)hexanoic acid

C13H16N2O3 — CID 54895714

IUPAC2-(1,3-benzoxazol-2-ylamino)hexanoic acid
SMILESCCCCC(Nc1nc2ccccc2o1)C(=O)O
InChIInChI=1S/C13H16N2O3/c1-2-3-6-10(12(16)17)15-13-14-9-7-4-5-8-11(9)18-13/h4-5,7-8,10H,2-3,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyGAHPWHDEVRRRLL-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.88
Rot. Bonds6

About 2-(1,3-benzoxazol-2-ylamino)hexanoic acid

2-(1,3-benzoxazol-2-ylamino)hexanoic acid (PubChem CID 54895714) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)hexanoic acid.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)hexanoic acid
PubChem CID54895714
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-(1,3-benzoxazol-2-ylamino)hexanoic acid
SMILESCCCCC(Nc1nc2ccccc2o1)C(=O)O
InChIInChI=1S/C13H16N2O3/c1-2-3-6-10(12(16)17)15-13-14-9-7-4-5-8-11(9)18-13/h4-5,7-8,10H,2-3,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyGAHPWHDEVRRRLL-UHFFFAOYSA-N
XLogP2.88
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(1,3-benzoxazol-2-ylamino)butanedioic acid
CID 167988946
(2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]hexanoic acid
CID 120614345
N-(1-methoxyhexan-2-yl)-1,3-benzoxazol-2-amine
CID 133311700
2-(1,3-benzoxazol-2-ylamino)-2-phenylacetic acid
CID 62111311
2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]hexanoic acid
CID 21004111
3-(1,3-benzoxazol-2-ylamino)-2-methoxypropanoic acid
CID 106108341
2-[(5-phenyl-1,2,4-oxadiazol-3-yl)amino]hexanoic acid
CID 122060414
(2R)-2-(1,3-benzoxazol-2-ylamino)-N-methylsulfonyl-3-sulfanylpropanamide
CID 87674165
N-(3-methylpentan-2-yl)-1,3-benzoxazol-2-amine
CID 61397667
4-ethylsulfanyl-2-[(5-propan-2-yl-1,3-benzoxazol-2-yl)amino]butanoic acid
CID 108777969
N-(1-phenylethyl)-1,3-benzoxazol-2-amine
CID 47146208
2-(2-methylsulfanylanilino)hexanoic acid
CID 107645239

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)hexanoic acid?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)hexanoic acid (CID 54895714) is 2-(1,3-benzoxazol-2-ylamino)hexanoic acid.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)hexanoic acid?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)hexanoic acid is CCCCC(Nc1nc2ccccc2o1)C(=O)O.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)hexanoic acid?
The InChIKey is GAHPWHDEVRRRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-2-3-6-10(12(16)17)15-13-14-9-7-4-5-8-11(9)18-13/h4-5,7-8,10H,2-3,6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)hexanoic acid?
2-(1,3-benzoxazol-2-ylamino)hexanoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylamino)hexanoic acid is sourced from PubChem (CID 54895714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).