2-[(5-cyano-1-benzofuran-2-carbonyl)amino]-3-phenylmethoxypropanoic acid

C20H16N2O5 — CID 56596693

IUPAC2-[(5-cyano-1-benzofuran-2-carbonyl)amino]-3-phenylmethoxypropanoic acid
SMILESN#Cc1ccc2oc(C(=O)NC(COCc3ccccc3)C(=O)O)cc2c1
InChIInChI=1S/C20H16N2O5/c21-10-14-6-7-17-15(8-14)9-18(27-17)19(23)22-16(20(24)25)12-26-11-13-4-2-1-3-5-13/h1-9,16H,11-12H2,(H,22,23)(H,24,25)
InChIKeyUUWISGGGTCLCGK-UHFFFAOYSA-N
MW364.36 g/mol
LogP2.70
Rot. Bonds7

About 2-[(5-cyano-1-benzofuran-2-carbonyl)amino]-3-phenylmethoxypropanoic acid

2-[(5-cyano-1-benzofuran-2-carbonyl)amino]-3-phenylmethoxypropanoic acid (PubChem CID 56596693) has the molecular formula C20H16N2O5 and a molecular weight of 364.36 g/mol. Its IUPAC name is 2-[(5-cyano-1-benzofuran-2-carbonyl)amino]-3-phenylmethoxypropanoic acid.

Molecular Properties

Compound Name2-[(5-cyano-1-benzofuran-2-carbonyl)amino]-3-phenylmethoxypropanoic acid
PubChem CID56596693
Molecular FormulaC20H16N2O5
Molecular Weight364.36 g/mol
Exact Mass364.11
IUPAC Name2-[(5-cyano-1-benzofuran-2-carbonyl)amino]-3-phenylmethoxypropanoic acid
SMILESN#Cc1ccc2oc(C(=O)NC(COCc3ccccc3)C(=O)O)cc2c1
InChIInChI=1S/C20H16N2O5/c21-10-14-6-7-17-15(8-14)9-18(27-17)19(23)22-16(20(24)25)12-26-11-13-4-2-1-3-5-13/h1-9,16H,11-12H2,(H,22,23)(H,24,25)
InChIKeyUUWISGGGTCLCGK-UHFFFAOYSA-N
XLogP2.70
TPSA112.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-cyanophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651997
3-[(4-ethylphenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70652439
3-[(4-fluorophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651258
3-[(3-fluorophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651354
(2S)-3-(4-cyanophenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70652438
3-[(3-ethoxyphenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651372
3-[4-(4-cyanophenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651715
2-[[4-(2-hydroxyphenyl)furan-2-carbonyl]amino]-3-phenylmethoxypropanoic acid
CID 56596844
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 71421898
methyl (2S)-3-[(3-cyanophenyl)methoxy]-2-(tritylamino)propanoate
CID 67997896
(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid
CID 59970231
(2S)-3-phenylmethoxy-2-[(4-pyridin-3-ylfuran-2-carbonyl)amino]propanoic acid
CID 70652014

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-1-benzofuran-2-carbonyl)amino]-3-phenylmethoxypropanoic acid?
The IUPAC name of 2-[(5-cyano-1-benzofuran-2-carbonyl)amino]-3-phenylmethoxypropanoic acid (CID 56596693) is 2-[(5-cyano-1-benzofuran-2-carbonyl)amino]-3-phenylmethoxypropanoic acid.
What is the SMILES notation for 2-[(5-cyano-1-benzofuran-2-carbonyl)amino]-3-phenylmethoxypropanoic acid?
The canonical SMILES for 2-[(5-cyano-1-benzofuran-2-carbonyl)amino]-3-phenylmethoxypropanoic acid is N#Cc1ccc2oc(C(=O)NC(COCc3ccccc3)C(=O)O)cc2c1.
What is the InChIKey of 2-[(5-cyano-1-benzofuran-2-carbonyl)amino]-3-phenylmethoxypropanoic acid?
The InChIKey is UUWISGGGTCLCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5/c21-10-14-6-7-17-15(8-14)9-18(27-17)19(23)22-16(20(24)25)12-26-11-13-4-2-1-3-5-13/h1-9,16H,11-12H2,(H,22,23)(H,24,25).
What are the key properties of 2-[(5-cyano-1-benzofuran-2-carbonyl)amino]-3-phenylmethoxypropanoic acid?
2-[(5-cyano-1-benzofuran-2-carbonyl)amino]-3-phenylmethoxypropanoic acid has a molecular weight of 364.36 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-1-benzofuran-2-carbonyl)amino]-3-phenylmethoxypropanoic acid is sourced from PubChem (CID 56596693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).