2-[3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid

C23H27NO6 — CID 3753115

IUPAC2-[3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
SMILESCCC(NC(=O)CCc1c(C)c2cc3c(C(C)(C)C)coc3cc2oc1=O)C(=O)O
InChIInChI=1S/C23H27NO6/c1-6-17(21(26)27)24-20(25)8-7-13-12(2)14-9-15-16(23(3,4)5)11-29-18(15)10-19(14)30-22(13)28/h9-11,17H,6-8H2,1-5H3,(H,24,25)(H,26,27)
InChIKeyLMLDZFXUEMYLPN-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.06
Rot. Bonds6

About 2-[3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid

2-[3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid (PubChem CID 3753115) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-[3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name2-[3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
PubChem CID3753115
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name2-[3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
SMILESCCC(NC(=O)CCc1c(C)c2cc3c(C(C)(C)C)coc3cc2oc1=O)C(=O)O
InChIInChI=1S/C23H27NO6/c1-6-17(21(26)27)24-20(25)8-7-13-12(2)14-9-15-16(23(3,4)5)11-29-18(15)10-19(14)30-22(13)28/h9-11,17H,6-8H2,1-5H3,(H,24,25)(H,26,27)
InChIKeyLMLDZFXUEMYLPN-UHFFFAOYSA-N
XLogP4.06
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.06
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-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
CID 3761128
3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(3-hydroxypropyl)propanamide
CID 4973345
3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(4-chlorophenyl)methyl]propanamide
CID 23606120
3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[3-(dimethylamino)propyl]propanamide
CID 4871010
N-[(2R)-butan-2-yl]-3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 907318
N-butan-2-yl-3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 3603489
3-methyl-2-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 3828683
3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(3-chlorophenyl)methyl]propanamide
CID 23606121
3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 4898417
(2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoic acid
CID 907925
2-[3-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 3762348
3-methylsulfanyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 3777099

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid?
The IUPAC name of 2-[3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid (CID 3753115) is 2-[3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 2-[3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid?
The canonical SMILES for 2-[3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid is CCC(NC(=O)CCc1c(C)c2cc3c(C(C)(C)C)coc3cc2oc1=O)C(=O)O.
What is the InChIKey of 2-[3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid?
The InChIKey is LMLDZFXUEMYLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6/c1-6-17(21(26)27)24-20(25)8-7-13-12(2)14-9-15-16(23(3,4)5)11-29-18(15)10-19(14)30-22(13)28/h9-11,17H,6-8H2,1-5H3,(H,24,25)(H,26,27).
What are the key properties of 2-[3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid?
2-[3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid has a molecular weight of 413.47 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 3753115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).