3-(1-benzofuran-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C16H19NO5 — CID 168924113

IUPAC3-(1-benzofuran-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc2ccoc2c1)C(=O)O
InChIInChI=1S/C16H19NO5/c1-16(2,3)22-15(20)17-12(14(18)19)8-10-4-5-11-6-7-21-13(11)9-10/h4-7,9,12H,8H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyCDDTUZBCXOSGHF-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.95
Rot. Bonds4

About 3-(1-benzofuran-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(1-benzofuran-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 168924113) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 3-(1-benzofuran-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(1-benzofuran-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID168924113
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name3-(1-benzofuran-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc2ccoc2c1)C(=O)O
InChIInChI=1S/C16H19NO5/c1-16(2,3)22-15(20)17-12(14(18)19)8-10-4-5-11-6-7-21-13(11)9-10/h4-7,9,12H,8H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyCDDTUZBCXOSGHF-UHFFFAOYSA-N
XLogP2.95
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(1-benzofuran-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 15481925
3-dibenzofuran-3-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70243594
(2R)-3-(4-amino-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170973552
3-[3-(aminomethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22309163
(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10829890
3-(2-cyano-1,3-benzoxazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 146313580
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
(2R)-3-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 167742435
3-(4-bromo-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 66479389
(2R)-3-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67340403

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(1-benzofuran-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 168924113) is 3-(1-benzofuran-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(1-benzofuran-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(1-benzofuran-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1ccc2ccoc2c1)C(=O)O.
What is the InChIKey of 3-(1-benzofuran-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is CDDTUZBCXOSGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-16(2,3)22-15(20)17-12(14(18)19)8-10-4-5-11-6-7-21-13(11)9-10/h4-7,9,12H,8H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 3-(1-benzofuran-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(1-benzofuran-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 305.33 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 168924113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).