2-[[2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-phenylpropanoic acid

C28H29NO6 — CID 3456936

IUPAC2-[[2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-phenylpropanoic acid
SMILESCc1c(CC(=O)NC(Cc2ccccc2)C(=O)O)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12
InChIInChI=1S/C28H29NO6/c1-15-18-12-20-21(28(3,4)5)14-34-24(20)16(2)25(18)35-27(33)19(15)13-23(30)29-22(26(31)32)11-17-9-7-6-8-10-17/h6-10,12,14,22H,11,13H2,1-5H3,(H,29,30)(H,31,32)
InChIKeyIWXAIXFBGNHMQY-UHFFFAOYSA-N
MW475.54 g/mol
LogP4.81
Rot. Bonds6

About 2-[[2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-phenylpropanoic acid

2-[[2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-phenylpropanoic acid (PubChem CID 3456936) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is 2-[[2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-phenylpropanoic acid
PubChem CID3456936
Molecular FormulaC28H29NO6
Molecular Weight475.54 g/mol
Exact Mass475.20
IUPAC Name2-[[2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-phenylpropanoic acid
SMILESCc1c(CC(=O)NC(Cc2ccccc2)C(=O)O)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12
InChIInChI=1S/C28H29NO6/c1-15-18-12-20-21(28(3,4)5)14-34-24(20)16(2)25(18)35-27(33)19(15)13-23(30)29-22(26(31)32)11-17-9-7-6-8-10-17/h6-10,12,14,22H,11,13H2,1-5H3,(H,29,30)(H,31,32)
InChIKeyIWXAIXFBGNHMQY-UHFFFAOYSA-N
XLogP4.81
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-phenylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-(3-tert-butyl-4,9-dimethyl-7-oxofuro[2,3-f]chromen-8-yl)-N-(2-methoxyethyl)acetamide
CID 4972020
1-[3-(4-Methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 1759638
N-[2-(4-methoxyphenyl)ethyl]-3-(2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanamide
CID 1750197
N-(2-methoxybenzyl)-3-(2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanamide
CID 1750931
N-(4-methoxybenzyl)-3-(2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanamide
CID 1751169
3-(3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)-N-(4-methylbenzyl)propanamide
CID 1752831
(S)-3-methyl-2-(3-(3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanamido)butanoic acid
CID 1753274
2-(2-(2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-2H-benzofuro[3,2-g]chromen-3-yl)acetamido)acetamido)acetic acid
CID 1754077
2-(2-(5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl)acetamido)acetic acid
CID 1754762
(2S)-4-methyl-2-[3-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]pentanoic acid
CID 1756351
4-{[(4-methyl-2-oxo-6,7,8,9-tetrahydro-2H-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino}butanoic acid
CID 1757562
3-[3-(4,11-Dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]propanoic acid
CID 1757603

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-phenylpropanoic acid (CID 3456936) is 2-[[2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-phenylpropanoic acid is Cc1c(CC(=O)NC(Cc2ccccc2)C(=O)O)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12.
What is the InChIKey of 2-[[2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is IWXAIXFBGNHMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO6/c1-15-18-12-20-21(28(3,4)5)14-34-24(20)16(2)25(18)35-27(33)19(15)13-23(30)29-22(26(31)32)11-17-9-7-6-8-10-17/h6-10,12,14,22H,11,13H2,1-5H3,(H,29,30)(H,31,32).
What are the key properties of 2-[[2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-phenylpropanoic acid?
2-[[2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 475.54 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 3456936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).