3-[4-[(2E)-4-carbamoylpenta-2,4-dien-2-yl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid

C25H24N2O6 — CID 88875517

IUPAC3-[4-[(2E)-4-carbamoylpenta-2,4-dien-2-yl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
SMILESC=C(/C=C(\C)c1ccc(CC(NC(=O)c2cc3cc(OC)ccc3o2)C(=O)O)cc1)C(N)=O
InChIInChI=1S/C25H24N2O6/c1-14(10-15(2)23(26)28)17-6-4-16(5-7-17)11-20(25(30)31)27-24(29)22-13-18-12-19(32-3)8-9-21(18)33-22/h4-10,12-13,20H,2,11H2,1,3H3,(H2,26,28)(H,27,29)(H,30,31)/b14-10+
InChIKeyPNYDHHNWFVUYIF-GXDHUFHOSA-N
MW448.48 g/mol
LogP3.31
Rot. Bonds9

About 3-[4-[(2E)-4-carbamoylpenta-2,4-dien-2-yl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid

3-[4-[(2E)-4-carbamoylpenta-2,4-dien-2-yl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid (PubChem CID 88875517) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is 3-[4-[(2E)-4-carbamoylpenta-2,4-dien-2-yl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2E)-4-carbamoylpenta-2,4-dien-2-yl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
PubChem CID88875517
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Name3-[4-[(2E)-4-carbamoylpenta-2,4-dien-2-yl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
SMILESC=C(/C=C(\C)c1ccc(CC(NC(=O)c2cc3cc(OC)ccc3o2)C(=O)O)cc1)C(N)=O
InChIInChI=1S/C25H24N2O6/c1-14(10-15(2)23(26)28)17-6-4-16(5-7-17)11-20(25(30)31)27-24(29)22-13-18-12-19(32-3)8-9-21(18)33-22/h4-10,12-13,20H,2,11H2,1,3H3,(H2,26,28)(H,27,29)(H,30,31)/b14-10+
InChIKeyPNYDHHNWFVUYIF-GXDHUFHOSA-N
XLogP3.31
TPSA131.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(4-cyanophenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70652438
2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-(4-pyridin-4-ylphenyl)propanoic acid
CID 70651710
(2S)-3-[4-(3-carbamoylphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70652418
3-[4-[2-carboxy-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]ethyl]phenyl]benzoic acid
CID 70651777
3-[4-(4-cyanophenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651715
(2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
CID 70651836
3-[4-[3-(dimethylcarbamoyl)phenyl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651763
(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
(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
3-[(4-fluorophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651258

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2E)-4-carbamoylpenta-2,4-dien-2-yl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[4-[(2E)-4-carbamoylpenta-2,4-dien-2-yl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid (CID 88875517) is 3-[4-[(2E)-4-carbamoylpenta-2,4-dien-2-yl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[4-[(2E)-4-carbamoylpenta-2,4-dien-2-yl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[4-[(2E)-4-carbamoylpenta-2,4-dien-2-yl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid is C=C(/C=C(\C)c1ccc(CC(NC(=O)c2cc3cc(OC)ccc3o2)C(=O)O)cc1)C(N)=O.
What is the InChIKey of 3-[4-[(2E)-4-carbamoylpenta-2,4-dien-2-yl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid?
The InChIKey is PNYDHHNWFVUYIF-GXDHUFHOSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-14(10-15(2)23(26)28)17-6-4-16(5-7-17)11-20(25(30)31)27-24(29)22-13-18-12-19(32-3)8-9-21(18)33-22/h4-10,12-13,20H,2,11H2,1,3H3,(H2,26,28)(H,27,29)(H,30,31)/b14-10+.
What are the key properties of 3-[4-[(2E)-4-carbamoylpenta-2,4-dien-2-yl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid?
3-[4-[(2E)-4-carbamoylpenta-2,4-dien-2-yl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid has a molecular weight of 448.48 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2E)-4-carbamoylpenta-2,4-dien-2-yl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 88875517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).