(2R)-2-[[2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]propanoic acid

C24H20BrNO6 — CID 177429749

IUPAC(2R)-2-[[2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]propanoic acid
SMILESCc1c(CC(=O)N[C@H](C)C(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(Br)cc4)c3cc12
InChIInChI=1S/C24H20BrNO6/c1-11-16-8-18-19(14-4-6-15(25)7-5-14)10-31-21(18)12(2)22(16)32-24(30)17(11)9-20(27)26-13(3)23(28)29/h4-8,10,13H,9H2,1-3H3,(H,26,27)(H,28,29)/t13-/m1/s1
InChIKeyWOSJZHZLHPVUAD-CYBMUJFWSA-N
MW498.33 g/mol
LogP4.72
Rot. Bonds5

About (2R)-2-[[2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]propanoic acid

(2R)-2-[[2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]propanoic acid (PubChem CID 177429749) has the molecular formula C24H20BrNO6 and a molecular weight of 498.33 g/mol. Its IUPAC name is (2R)-2-[[2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]propanoic acid
PubChem CID177429749
Molecular FormulaC24H20BrNO6
Molecular Weight498.33 g/mol
Exact Mass497.05
IUPAC Name(2R)-2-[[2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]propanoic acid
SMILESCc1c(CC(=O)N[C@H](C)C(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(Br)cc4)c3cc12
InChIInChI=1S/C24H20BrNO6/c1-11-16-8-18-19(14-4-6-15(25)7-5-14)10-31-21(18)12(2)22(16)32-24(30)17(11)9-20(27)26-13(3)23(28)29/h4-8,10,13H,9H2,1-3H3,(H,26,27)(H,28,29)/t13-/m1/s1
InChIKeyWOSJZHZLHPVUAD-CYBMUJFWSA-N
XLogP4.72
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.33
LogP ≤ 54.72
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-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-phenylpropanoic acid
CID 5157015
2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3260945
N-propan-2-yl-2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
CID 4839643
2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylbutanoic acid
CID 3800092
(2S)-2-[[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid
CID 6851189
2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 4835692
3-methyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid
CID 3631759
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-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 3762348
2-[3-(4-fluorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(3-methoxypropyl)acetamide
CID 4893210
4-methylsulfanyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid
CID 3715407
(2S)-2-[3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 6851181

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]propanoic acid (CID 177429749) is (2R)-2-[[2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]propanoic acid is Cc1c(CC(=O)N[C@H](C)C(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(Br)cc4)c3cc12.
What is the InChIKey of (2R)-2-[[2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]propanoic acid?
The InChIKey is WOSJZHZLHPVUAD-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H20BrNO6/c1-11-16-8-18-19(14-4-6-15(25)7-5-14)10-31-21(18)12(2)22(16)32-24(30)17(11)9-20(27)26-13(3)23(28)29/h4-8,10,13H,9H2,1-3H3,(H,26,27)(H,28,29)/t13-/m1/s1.
What are the key properties of (2R)-2-[[2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]propanoic acid?
(2R)-2-[[2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]propanoic acid has a molecular weight of 498.33 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 177429749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).