(2S)-3-(4-cyanophenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid

C20H16N2O5 — CID 70652438

IUPAC(2S)-3-(4-cyanophenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
SMILESCOc1ccc2oc(C(=O)N[C@@H](Cc3ccc(C#N)cc3)C(=O)O)cc2c1
InChIInChI=1S/C20H16N2O5/c1-26-15-6-7-17-14(9-15)10-18(27-17)19(23)22-16(20(24)25)8-12-2-4-13(11-21)5-3-12/h2-7,9-10,16H,8H2,1H3,(H,22,23)(H,24,25)/t16-/m0/s1
InChIKeyYNWZVWBFEJSDRR-INIZCTEOSA-N
MW364.36 g/mol
LogP2.74
Rot. Bonds6

About (2S)-3-(4-cyanophenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid

(2S)-3-(4-cyanophenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid (PubChem CID 70652438) has the molecular formula C20H16N2O5 and a molecular weight of 364.36 g/mol. Its IUPAC name is (2S)-3-(4-cyanophenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-cyanophenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
PubChem CID70652438
Molecular FormulaC20H16N2O5
Molecular Weight364.36 g/mol
Exact Mass364.11
IUPAC Name(2S)-3-(4-cyanophenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
SMILESCOc1ccc2oc(C(=O)N[C@@H](Cc3ccc(C#N)cc3)C(=O)O)cc2c1
InChIInChI=1S/C20H16N2O5/c1-26-15-6-7-17-14(9-15)10-18(27-17)19(23)22-16(20(24)25)8-12-2-4-13(11-21)5-3-12/h2-7,9-10,16H,8H2,1H3,(H,22,23)(H,24,25)/t16-/m0/s1
InChIKeyYNWZVWBFEJSDRR-INIZCTEOSA-N
XLogP2.74
TPSA112.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(4-cyanophenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651715
2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-(4-pyridin-4-ylphenyl)propanoic acid
CID 70651710
3-[(3-cyanophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651997
3-[4-[2-carboxy-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]ethyl]phenyl]benzoic acid
CID 70651777
(2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
CID 70651836
(2S)-3-[4-(3-carbamoylphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70652418
(2S)-3-[4-(2-ethoxyphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651785
3-[4-(2-ethoxyphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 56597078
3-[4-[(2E)-4-carbamoylpenta-2,4-dien-2-yl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 88875517
3-[4-[3-(dimethylcarbamoyl)phenyl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651763
(2S)-3-(1H-indol-2-yl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 67998256
3-[(4-ethylphenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70652439

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-cyanophenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-(4-cyanophenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid (CID 70652438) is (2S)-3-(4-cyanophenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-cyanophenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-cyanophenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid is COc1ccc2oc(C(=O)N[C@@H](Cc3ccc(C#N)cc3)C(=O)O)cc2c1.
What is the InChIKey of (2S)-3-(4-cyanophenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid?
The InChIKey is YNWZVWBFEJSDRR-INIZCTEOSA-N. The full InChI is InChI=1S/C20H16N2O5/c1-26-15-6-7-17-14(9-15)10-18(27-17)19(23)22-16(20(24)25)8-12-2-4-13(11-21)5-3-12/h2-7,9-10,16H,8H2,1H3,(H,22,23)(H,24,25)/t16-/m0/s1.
What are the key properties of (2S)-3-(4-cyanophenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid?
(2S)-3-(4-cyanophenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid has a molecular weight of 364.36 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-cyanophenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 70652438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).