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

C23H27NO6 — CID 3762348

IUPAC2-[3-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
SMILESCc1c(CCC(=O)NC(C)C(=O)O)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12
InChIInChI=1S/C23H27NO6/c1-11-14(7-8-18(25)24-13(3)21(26)27)22(28)30-20-12(2)19-16(9-15(11)20)17(10-29-19)23(4,5)6/h9-10,13H,7-8H2,1-6H3,(H,24,25)(H,26,27)
InChIKeyRLVOAJQNWBQBHT-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.98
Rot. Bonds5

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

2-[3-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid (PubChem CID 3762348) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-[3-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[3-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
PubChem CID3762348
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name2-[3-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
SMILESCc1c(CCC(=O)NC(C)C(=O)O)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12
InChIInChI=1S/C23H27NO6/c1-11-14(7-8-18(25)24-13(3)21(26)27)22(28)30-20-12(2)19-16(9-15(11)20)17(10-29-19)23(4,5)6/h9-10,13H,7-8H2,1-6H3,(H,24,25)(H,26,27)
InChIKeyRLVOAJQNWBQBHT-UHFFFAOYSA-N
XLogP3.98
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 6851181
4-methyl-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 3276801
2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylbutanoic acid
CID 3800092
3-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[2-(2-fluorophenyl)ethyl]propanamide
CID 23606111
(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
CID 5417153
2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylpentanoic acid
CID 3264368
2-[3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
CID 3753115
2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
CID 3840173
(2R)-2-[[2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]propanoic acid
CID 177429749
5-(carbamoylamino)-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 71950305
N-(2-hydroxy-1-phenylethyl)-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 123132741
3-methyl-2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
CID 3559385

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid?
The IUPAC name of 2-[3-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid (CID 3762348) is 2-[3-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 2-[3-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid?
The canonical SMILES for 2-[3-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid is Cc1c(CCC(=O)NC(C)C(=O)O)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12.
What is the InChIKey of 2-[3-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid?
The InChIKey is RLVOAJQNWBQBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6/c1-11-14(7-8-18(25)24-13(3)21(26)27)22(28)30-20-12(2)19-16(9-15(11)20)17(10-29-19)23(4,5)6/h9-10,13H,7-8H2,1-6H3,(H,24,25)(H,26,27).
What are the key properties of 2-[3-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid?
2-[3-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid has a molecular weight of 413.47 g/mol, XLogP of 3.98, 5 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-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 3762348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).