4-methyl-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid

C23H27NO6 — CID 3276801

IUPAC4-methyl-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
SMILESCc1coc2c(C)c3oc(=O)c(CCC(=O)NC(CC(C)C)C(=O)O)c(C)c3cc12
InChIInChI=1S/C23H27NO6/c1-11(2)8-18(22(26)27)24-19(25)7-6-15-13(4)17-9-16-12(3)10-29-20(16)14(5)21(17)30-23(15)28/h9-11,18H,6-8H2,1-5H3,(H,24,25)(H,26,27)
InChIKeyHOOLKKGFRFYWHA-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.01
Rot. Bonds7

About 4-methyl-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid

4-methyl-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid (PubChem CID 3276801) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is 4-methyl-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
PubChem CID3276801
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name4-methyl-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
SMILESCc1coc2c(C)c3oc(=O)c(CCC(=O)NC(CC(C)C)C(=O)O)c(C)c3cc12
InChIInChI=1S/C23H27NO6/c1-11(2)8-18(22(26)27)24-19(25)7-6-15-13(4)17-9-16-12(3)10-29-20(16)14(5)21(17)30-23(15)28/h9-11,18H,6-8H2,1-5H3,(H,24,25)(H,26,27)
InChIKeyHOOLKKGFRFYWHA-UHFFFAOYSA-N
XLogP4.01
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.01
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

5-(carbamoylamino)-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 71950305
2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylbutanoic acid
CID 3800092
2-[3-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 3762348
N-propan-2-yl-2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
CID 4839643
3-methyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid
CID 3631759
N-(furan-2-ylmethyl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 4965369
3-benzylsulfanyl-2-[2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoylamino]propanoic acid
CID 73399849
(2S)-2-[3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 6851181
2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylpentanoic acid
CID 3264368
4-methylsulfanyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid
CID 3715407
2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
CID 3761128
2-[[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]-4-methylpentanoic acid
CID 3832640

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid?
The IUPAC name of 4-methyl-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid (CID 3276801) is 4-methyl-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid is Cc1coc2c(C)c3oc(=O)c(CCC(=O)NC(CC(C)C)C(=O)O)c(C)c3cc12.
What is the InChIKey of 4-methyl-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid?
The InChIKey is HOOLKKGFRFYWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6/c1-11(2)8-18(22(26)27)24-19(25)7-6-15-13(4)17-9-16-12(3)10-29-20(16)14(5)21(17)30-23(15)28/h9-11,18H,6-8H2,1-5H3,(H,24,25)(H,26,27).
What are the key properties of 4-methyl-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid?
4-methyl-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid has a molecular weight of 413.47 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid is sourced from PubChem (CID 3276801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).