3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C21H21ClN2O5 — CID 170880464

IUPAC3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc2noc(-c3ccc(Cl)cc3)c2c1)C(=O)O
InChIInChI=1S/C21H21ClN2O5/c1-21(2,3)28-20(27)23-17(19(25)26)11-12-4-9-16-15(10-12)18(29-24-16)13-5-7-14(22)8-6-13/h4-10,17H,11H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyNJTROGDFNDJVFX-UHFFFAOYSA-N
MW416.86 g/mol
LogP4.67
Rot. Bonds5

About 3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170880464) has the molecular formula C21H21ClN2O5 and a molecular weight of 416.86 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170880464
Molecular FormulaC21H21ClN2O5
Molecular Weight416.86 g/mol
Exact Mass416.11
IUPAC Name3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc2noc(-c3ccc(Cl)cc3)c2c1)C(=O)O
InChIInChI=1S/C21H21ClN2O5/c1-21(2,3)28-20(27)23-17(19(25)26)11-12-4-9-16-15(10-12)18(29-24-16)13-5-7-14(22)8-6-13/h4-10,17H,11H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyNJTROGDFNDJVFX-UHFFFAOYSA-N
XLogP4.67
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

3-[2-(4-chlorophenoxy)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 69119510
(2R)-3-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67340403
CID 10875795
CID 10875795
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740
(2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-(3,4-dichlorophenyl)propanoic acid
CID 141405231
(2S)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11017680
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate
CID 70105453
(2S)-3-[4-(2,4-difluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 172915570
(2S)-3-(1-benzofuran-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 15481925
3-(1-benzofuran-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168924113

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170880464) is 3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1ccc2noc(-c3ccc(Cl)cc3)c2c1)C(=O)O.
What is the InChIKey of 3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is NJTROGDFNDJVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O5/c1-21(2,3)28-20(27)23-17(19(25)26)11-12-4-9-16-15(10-12)18(29-24-16)13-5-7-14(22)8-6-13/h4-10,17H,11H2,1-3H3,(H,23,27)(H,25,26).
What are the key properties of 3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 416.86 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170880464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).