3-[2-(furan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C18H21NO5 — CID 170881140

IUPAC3-[2-(furan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1-c1ccco1)C(=O)O
InChIInChI=1S/C18H21NO5/c1-18(2,3)24-17(22)19-14(16(20)21)11-12-7-4-5-8-13(12)15-9-6-10-23-15/h4-10,14H,11H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyWQYJKQLHBQEWND-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.47
Rot. Bonds5

About 3-[2-(furan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[2-(furan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170881140) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-[2-(furan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(furan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170881140
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name3-[2-(furan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1-c1ccco1)C(=O)O
InChIInChI=1S/C18H21NO5/c1-18(2,3)24-17(22)19-14(16(20)21)11-12-7-4-5-8-13(12)15-9-6-10-23-15/h4-10,14H,11H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyWQYJKQLHBQEWND-UHFFFAOYSA-N
XLogP3.47
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734631
(2S)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734475
(2S)-3-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54759073
(2R)-3-[2-(dimethylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 155920846
(2S)-3-(2-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2762267
3-[2-(4-methylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880515
(2R)-3-(2,3-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 73013228
3-(2-cyclopropylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103740515
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
(2R)-3-(2-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70930710

Frequently Asked Questions

What is the IUPAC name of 3-[2-(furan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[2-(furan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170881140) is 3-[2-(furan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[2-(furan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[2-(furan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1ccccc1-c1ccco1)C(=O)O.
What is the InChIKey of 3-[2-(furan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is WQYJKQLHBQEWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-18(2,3)24-17(22)19-14(16(20)21)11-12-7-4-5-8-13(12)15-9-6-10-23-15/h4-10,14H,11H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 3-[2-(furan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[2-(furan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 331.37 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(furan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170881140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).