2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylbutanoic acid

C27H27NO6 — CID 3800092

IUPAC2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylbutanoic acid
SMILESCc1c(CCC(=O)NC(C(=O)O)C(C)C)c(=O)oc2c(C)c3occ(-c4ccccc4)c3cc12
InChIInChI=1S/C27H27NO6/c1-14(2)23(26(30)31)28-22(29)11-10-18-15(3)19-12-20-21(17-8-6-5-7-9-17)13-33-24(20)16(4)25(19)34-27(18)32/h5-9,12-14,23H,10-11H2,1-4H3,(H,28,29)(H,30,31)
InChIKeyWMZGXKQYDVSFGT-UHFFFAOYSA-N
MW461.51 g/mol
LogP4.98
Rot. Bonds7

About 2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylbutanoic acid

2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylbutanoic acid (PubChem CID 3800092) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is 2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylbutanoic acid
PubChem CID3800092
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Name2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylbutanoic acid
SMILESCc1c(CCC(=O)NC(C(=O)O)C(C)C)c(=O)oc2c(C)c3occ(-c4ccccc4)c3cc12
InChIInChI=1S/C27H27NO6/c1-14(2)23(26(30)31)28-22(29)11-10-18-15(3)19-12-20-21(17-8-6-5-7-9-17)13-33-24(20)16(4)25(19)34-27(18)32/h5-9,12-14,23H,10-11H2,1-4H3,(H,28,29)(H,30,31)
InChIKeyWMZGXKQYDVSFGT-UHFFFAOYSA-N
XLogP4.98
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.98
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

2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylpentanoic acid
CID 3264368
3-methyl-2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
CID 3559385
(2R)-3-methyl-2-[[2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]acetyl]amino]butanoic acid
CID 124536322
3-methyl-2-[[2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]acetyl]amino]butanoic acid
CID 3720647
3-methyl-2-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 3828683
4-methyl-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 3276801
2-[3-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 3762348
(2S)-2-[3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 6851181
(2R)-2-[[2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]propanoic acid
CID 177429749
2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]hexanoic acid
CID 3840770
2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-phenylpropanoic acid
CID 5157015
N-(2-hydroxy-1-phenylethyl)-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 123132741

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylbutanoic acid (CID 3800092) is 2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylbutanoic acid is Cc1c(CCC(=O)NC(C(=O)O)C(C)C)c(=O)oc2c(C)c3occ(-c4ccccc4)c3cc12.
What is the InChIKey of 2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylbutanoic acid?
The InChIKey is WMZGXKQYDVSFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6/c1-14(2)23(26(30)31)28-22(29)11-10-18-15(3)19-12-20-21(17-8-6-5-7-9-17)13-33-24(20)16(4)25(19)34-27(18)32/h5-9,12-14,23H,10-11H2,1-4H3,(H,28,29)(H,30,31).
What are the key properties of 2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylbutanoic acid?
2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylbutanoic acid has a molecular weight of 461.51 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 3800092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).