2-phenyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]acetic acid

C25H23NO6 — CID 4594138

IUPAC2-phenyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]acetic acid
SMILESCc1oc2c(C)c3oc(=O)c(CC(=O)NC(C(=O)O)c4ccccc4)c(C)c3cc2c1C
InChIInChI=1S/C25H23NO6/c1-12-15(4)31-22-14(3)23-18(10-17(12)22)13(2)19(25(30)32-23)11-20(27)26-21(24(28)29)16-8-6-5-7-9-16/h5-10,21H,11H2,1-4H3,(H,26,27)(H,28,29)
InChIKeyWHABIQDFZVOFNG-UHFFFAOYSA-N
MW433.46 g/mol
LogP4.26
Rot. Bonds5

About 2-phenyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]acetic acid

2-phenyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]acetic acid (PubChem CID 4594138) has the molecular formula C25H23NO6 and a molecular weight of 433.46 g/mol. Its IUPAC name is 2-phenyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-phenyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]acetic acid
PubChem CID4594138
Molecular FormulaC25H23NO6
Molecular Weight433.46 g/mol
Exact Mass433.15
IUPAC Name2-phenyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]acetic acid
SMILESCc1oc2c(C)c3oc(=O)c(CC(=O)NC(C(=O)O)c4ccccc4)c(C)c3cc2c1C
InChIInChI=1S/C25H23NO6/c1-12-15(4)31-22-14(3)23-18(10-17(12)22)13(2)19(25(30)32-23)11-20(27)26-21(24(28)29)16-8-6-5-7-9-16/h5-10,21H,11H2,1-4H3,(H,26,27)(H,28,29)
InChIKeyWHABIQDFZVOFNG-UHFFFAOYSA-N
XLogP4.26
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-phenyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]acetic acid with MolForge

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Related Compounds

(2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid
CID 6569377
3-benzylsulfanyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid
CID 3518791
N-(2-hydroxy-1-phenylethyl)-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 123132741
(2R)-2-[[2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-2-phenylacetic acid
CID 6352026
2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid
CID 4303543
2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid
CID 3836885
(2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid
CID 5417157
N-(2,4-dimethoxyphenyl)-2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
CID 4967889
2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-(4-hydroxyphenyl)acetic acid
CID 3819030
3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoic acid
CID 906389
N-propan-2-yl-2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
CID 4839643
(2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-2-phenylacetic acid
CID 6568880

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]acetic acid?
The IUPAC name of 2-phenyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]acetic acid (CID 4594138) is 2-phenyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-phenyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]acetic acid?
The canonical SMILES for 2-phenyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]acetic acid is Cc1oc2c(C)c3oc(=O)c(CC(=O)NC(C(=O)O)c4ccccc4)c(C)c3cc2c1C.
What is the InChIKey of 2-phenyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]acetic acid?
The InChIKey is WHABIQDFZVOFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO6/c1-12-15(4)31-22-14(3)23-18(10-17(12)22)13(2)19(25(30)32-23)11-20(27)26-21(24(28)29)16-8-6-5-7-9-16/h5-10,21H,11H2,1-4H3,(H,26,27)(H,28,29).
What are the key properties of 2-phenyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]acetic acid?
2-phenyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]acetic acid has a molecular weight of 433.46 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]acetic acid is sourced from PubChem (CID 4594138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).