3-phenyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid

C26H25NO6 — CID 3848769

IUPAC3-phenyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
SMILESCc1oc2cc3oc(=O)c(CCC(=O)NC(Cc4ccccc4)C(=O)O)c(C)c3cc2c1C
InChIInChI=1S/C26H25NO6/c1-14-16(3)32-22-13-23-20(12-19(14)22)15(2)18(26(31)33-23)9-10-24(28)27-21(25(29)30)11-17-7-5-4-6-8-17/h4-8,12-13,21H,9-11H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyDDZVSEBJMLNSAQ-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.21
Rot. Bonds7

About 3-phenyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid

3-phenyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid (PubChem CID 3848769) has the molecular formula C26H25NO6 and a molecular weight of 447.49 g/mol. Its IUPAC name is 3-phenyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
PubChem CID3848769
Molecular FormulaC26H25NO6
Molecular Weight447.49 g/mol
Exact Mass447.17
IUPAC Name3-phenyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
SMILESCc1oc2cc3oc(=O)c(CCC(=O)NC(Cc4ccccc4)C(=O)O)c(C)c3cc2c1C
InChIInChI=1S/C26H25NO6/c1-14-16(3)32-22-13-23-20(12-19(14)22)15(2)18(26(31)33-23)9-10-24(28)27-21(25(29)30)11-17-7-5-4-6-8-17/h4-8,12-13,21H,9-11H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyDDZVSEBJMLNSAQ-UHFFFAOYSA-N
XLogP4.21
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methylsulfanyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 3777099
3-(4-chlorophenyl)-2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid
CID 5122056
(2S)-4-[(R)-methylsulfinyl]-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
CID 28923826
(2S)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 6851243
(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-phenylpropanoic acid
CID 6851436
3-(4-chlorophenyl)-2-[[2-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid
CID 3799317
N-[(3-chlorophenyl)methyl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 23606077
5-(carbamoylamino)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 3716419
2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid
CID 3836885
2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
CID 3761128
(2R)-3-benzylsulfanyl-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
CID 6851200
2-[6-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]hexanoylamino]-3-phenylpropanoic acid
CID 73256145

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid?
The IUPAC name of 3-phenyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid (CID 3848769) is 3-phenyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 3-phenyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid?
The canonical SMILES for 3-phenyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid is Cc1oc2cc3oc(=O)c(CCC(=O)NC(Cc4ccccc4)C(=O)O)c(C)c3cc2c1C.
What is the InChIKey of 3-phenyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid?
The InChIKey is DDZVSEBJMLNSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO6/c1-14-16(3)32-22-13-23-20(12-19(14)22)15(2)18(26(31)33-23)9-10-24(28)27-21(25(29)30)11-17-7-5-4-6-8-17/h4-8,12-13,21H,9-11H2,1-3H3,(H,27,28)(H,29,30).
What are the key properties of 3-phenyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid?
3-phenyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid has a molecular weight of 447.49 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 3848769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).