2-(naphthalen-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)propanoic acid

C22H22N2O4 — CID 119245485

IUPAC2-(naphthalen-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)propanoic acid
SMILESO=C(NCC(Cc1ccc2ccccc2c1)C(=O)O)c1noc2c1CCCC2
InChIInChI=1S/C22H22N2O4/c25-21(20-18-7-3-4-8-19(18)28-24-20)23-13-17(22(26)27)12-14-9-10-15-5-1-2-6-16(15)11-14/h1-2,5-6,9-11,17H,3-4,7-8,12-13H2,(H,23,25)(H,26,27)
InChIKeyJGGFKYRGMDWNRU-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.38
Rot. Bonds6

About 2-(naphthalen-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)propanoic acid

2-(naphthalen-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)propanoic acid (PubChem CID 119245485) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-(naphthalen-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)propanoic acid.

Molecular Properties

Compound Name2-(naphthalen-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)propanoic acid
PubChem CID119245485
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name2-(naphthalen-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)propanoic acid
SMILESO=C(NCC(Cc1ccc2ccccc2c1)C(=O)O)c1noc2c1CCCC2
InChIInChI=1S/C22H22N2O4/c25-21(20-18-7-3-4-8-19(18)28-24-20)23-13-17(22(26)27)12-14-9-10-15-5-1-2-6-16(15)11-14/h1-2,5-6,9-11,17H,3-4,7-8,12-13H2,(H,23,25)(H,26,27)
InChIKeyJGGFKYRGMDWNRU-UHFFFAOYSA-N
XLogP3.38
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-ethoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid
CID 120524925
2-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid
CID 119245413
N-[(2R)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 95590862
2-(naphthalen-2-ylmethyl)-3-[[2-(oxolan-2-yl)acetyl]amino]propanoic acid
CID 119245385
(2R)-2-[(furan-3-carbonylamino)methyl]-3-naphthalen-2-ylpropanoic acid
CID 97324644
2-[[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid
CID 119245404
2-benzyl-3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)propanoic acid
CID 75495605
2-(naphthalen-2-ylmethyl)-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoic acid
CID 119245426
2-[[[2-(4-acetamidophenyl)acetyl]amino]methyl]-3-naphthalen-2-ylpropanoic acid
CID 122146595
2-(naphthalen-2-ylmethyl)-3-[[2-(oxan-4-yl)acetyl]amino]propanoic acid
CID 119245416
N-(2-hydroxy-1-phenylethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 24947641
2-(naphthalen-2-ylmethyl)-3-(thiane-4-carbonylamino)propanoic acid
CID 120527148

Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)propanoic acid?
The IUPAC name of 2-(naphthalen-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)propanoic acid (CID 119245485) is 2-(naphthalen-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)propanoic acid.
What is the SMILES notation for 2-(naphthalen-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)propanoic acid?
The canonical SMILES for 2-(naphthalen-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)propanoic acid is O=C(NCC(Cc1ccc2ccccc2c1)C(=O)O)c1noc2c1CCCC2.
What is the InChIKey of 2-(naphthalen-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)propanoic acid?
The InChIKey is JGGFKYRGMDWNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c25-21(20-18-7-3-4-8-19(18)28-24-20)23-13-17(22(26)27)12-14-9-10-15-5-1-2-6-16(15)11-14/h1-2,5-6,9-11,17H,3-4,7-8,12-13H2,(H,23,25)(H,26,27).
What are the key properties of 2-(naphthalen-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)propanoic acid?
2-(naphthalen-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)propanoic acid has a molecular weight of 378.43 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)propanoic acid is sourced from PubChem (CID 119245485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).