2-[(3-fluorophenyl)methyl-[2-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4-dihydrochromene-6-carbonyl]amino]acetic acid

C31H34FNO4 — CID 132773935

IUPAC2-[(3-fluorophenyl)methyl-[2-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4-dihydrochromene-6-carbonyl]amino]acetic acid
SMILESCC(C)Cc1ccc(CC2(C)CCc3cc(C(=O)N(CC(=O)O)Cc4cccc(F)c4)ccc3O2)cc1
InChIInChI=1S/C31H34FNO4/c1-21(2)15-22-7-9-23(10-8-22)18-31(3)14-13-25-17-26(11-12-28(25)37-31)30(36)33(20-29(34)35)19-24-5-4-6-27(32)16-24/h4-12,16-17,21H,13-15,18-20H2,1-3H3,(H,34,35)
InChIKeyADXZZWMKTBKOBW-UHFFFAOYSA-N
MW503.61 g/mol
LogP6.08
Rot. Bonds9

About 2-[(3-fluorophenyl)methyl-[2-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4-dihydrochromene-6-carbonyl]amino]acetic acid

2-[(3-fluorophenyl)methyl-[2-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4-dihydrochromene-6-carbonyl]amino]acetic acid (PubChem CID 132773935) has the molecular formula C31H34FNO4 and a molecular weight of 503.61 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl-[2-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4-dihydrochromene-6-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl-[2-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4-dihydrochromene-6-carbonyl]amino]acetic acid
PubChem CID132773935
Molecular FormulaC31H34FNO4
Molecular Weight503.61 g/mol
Exact Mass503.25
IUPAC Name2-[(3-fluorophenyl)methyl-[2-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4-dihydrochromene-6-carbonyl]amino]acetic acid
SMILESCC(C)Cc1ccc(CC2(C)CCc3cc(C(=O)N(CC(=O)O)Cc4cccc(F)c4)ccc3O2)cc1
InChIInChI=1S/C31H34FNO4/c1-21(2)15-22-7-9-23(10-8-22)18-31(3)14-13-25-17-26(11-12-28(25)37-31)30(36)33(20-29(34)35)19-24-5-4-6-27(32)16-24/h4-12,16-17,21H,13-15,18-20H2,1-3H3,(H,34,35)
InChIKeyADXZZWMKTBKOBW-UHFFFAOYSA-N
XLogP6.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3-fluorophenyl)methyl-[2-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4-dihydrochromene-6-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[(2-benzyl-2-methyl-3,4-dihydrochromene-6-carbonyl)-[(3-chlorophenyl)methyl]amino]acetic acid
CID 132767641
3-[(3-fluorophenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid
CID 132773751
2-[[(2S)-2-benzyl-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(3-fluorophenyl)ethyl]amino]acetic acid
CID 129457481
3-[[2-[(4-tert-butylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3-fluorophenyl)methyl]amino]propanoic acid
CID 132768679
2-[(3-chlorophenyl)methyl-[2-[(4-ethylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 132768047
2-[(4-butylphenyl)methyl-[2-[(3-chlorophenyl)methyl]-2-methyl-3,4-dihydrochromene-6-carbonyl]amino]acetic acid
CID 132780739
2-[benzyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 124966208
2-[(3-bromophenyl)methyl-[2-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 132769337
2-[(2-chloro-4-fluorophenyl)methyl-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 110161439
2-[[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3,4-dichlorophenyl)methyl]amino]acetic acid
CID 125021337
2-[[2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(4-methylphenyl)methyl]amino]acetic acid
CID 132767639
2-[(4-butylphenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 132780682

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl-[2-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4-dihydrochromene-6-carbonyl]amino]acetic acid?
The IUPAC name of 2-[(3-fluorophenyl)methyl-[2-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4-dihydrochromene-6-carbonyl]amino]acetic acid (CID 132773935) is 2-[(3-fluorophenyl)methyl-[2-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4-dihydrochromene-6-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl-[2-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4-dihydrochromene-6-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[(3-fluorophenyl)methyl-[2-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4-dihydrochromene-6-carbonyl]amino]acetic acid is CC(C)Cc1ccc(CC2(C)CCc3cc(C(=O)N(CC(=O)O)Cc4cccc(F)c4)ccc3O2)cc1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl-[2-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4-dihydrochromene-6-carbonyl]amino]acetic acid?
The InChIKey is ADXZZWMKTBKOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FNO4/c1-21(2)15-22-7-9-23(10-8-22)18-31(3)14-13-25-17-26(11-12-28(25)37-31)30(36)33(20-29(34)35)19-24-5-4-6-27(32)16-24/h4-12,16-17,21H,13-15,18-20H2,1-3H3,(H,34,35).
What are the key properties of 2-[(3-fluorophenyl)methyl-[2-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4-dihydrochromene-6-carbonyl]amino]acetic acid?
2-[(3-fluorophenyl)methyl-[2-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4-dihydrochromene-6-carbonyl]amino]acetic acid has a molecular weight of 503.61 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl-[2-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4-dihydrochromene-6-carbonyl]amino]acetic acid is sourced from PubChem (CID 132773935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).