3-[[4-[1-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-methylpropyl]benzoyl]amino]propanoic acid

C27H26N2O5 — CID 146236741

IUPAC3-[[4-[1-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-methylpropyl]benzoyl]amino]propanoic acid
SMILESCC(C)C(Oc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C27H26N2O5/c1-17(2)25(18-7-9-19(10-8-18)26(32)28-16-15-24(30)31)33-21-13-11-20(12-14-21)27-29-22-5-3-4-6-23(22)34-27/h3-14,17,25H,15-16H2,1-2H3,(H,28,32)(H,30,31)
InChIKeyKVKPGZNDZUNDLK-UHFFFAOYSA-N
MW458.51 g/mol
LogP5.48
Rot. Bonds9

About 3-[[4-[1-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-methylpropyl]benzoyl]amino]propanoic acid

3-[[4-[1-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-methylpropyl]benzoyl]amino]propanoic acid (PubChem CID 146236741) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 3-[[4-[1-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-methylpropyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-methylpropyl]benzoyl]amino]propanoic acid
PubChem CID146236741
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name3-[[4-[1-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-methylpropyl]benzoyl]amino]propanoic acid
SMILESCC(C)C(Oc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C27H26N2O5/c1-17(2)25(18-7-9-19(10-8-18)26(32)28-16-15-24(30)31)33-21-13-11-20(12-14-21)27-29-22-5-3-4-6-23(22)34-27/h3-14,17,25H,15-16H2,1-2H3,(H,28,32)(H,30,31)
InChIKeyKVKPGZNDZUNDLK-UHFFFAOYSA-N
XLogP5.48
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[[(1S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid
CID 146236732
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-4-methoxybenzamide
CID 17100815
(2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-phenoxypropanamide
CID 1098892
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-[(1R)-1-phenylethoxy]benzamide
CID 168787253
3-acetamidopropanamide;4-(1,3-benzoxazol-2-yl)-N-methylbenzamide;cyclopentane
CID 144760280
N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 21171071
N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide
CID 23100939
methyl 3-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate
CID 48764780
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-ethoxybenzamide
CID 1109001
2-[4-(1-bromoethyl)phenyl]-1,3-benzoxazole
CID 23459165
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylbutanamide
CID 2966077
3-[[4-(1-phenoxyhexyl)benzoyl]amino]propanoic acid
CID 11501554

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-methylpropyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-methylpropyl]benzoyl]amino]propanoic acid (CID 146236741) is 3-[[4-[1-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-methylpropyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-methylpropyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-methylpropyl]benzoyl]amino]propanoic acid is CC(C)C(Oc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[1-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-methylpropyl]benzoyl]amino]propanoic acid?
The InChIKey is KVKPGZNDZUNDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-17(2)25(18-7-9-19(10-8-18)26(32)28-16-15-24(30)31)33-21-13-11-20(12-14-21)27-29-22-5-3-4-6-23(22)34-27/h3-14,17,25H,15-16H2,1-2H3,(H,28,32)(H,30,31).
What are the key properties of 3-[[4-[1-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-methylpropyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-methylpropyl]benzoyl]amino]propanoic acid has a molecular weight of 458.51 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-methylpropyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146236741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).