(2R)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-[[3-(2-phenylethyl)imidazol-4-yl]methyl]butanoic acid

C30H28N2O4 — CID 159512396

IUPAC(2R)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-[[3-(2-phenylethyl)imidazol-4-yl]methyl]butanoic acid
SMILESO=C(CC(Cc1cncn1CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H28N2O4/c33-29(36-19-28-26-12-6-4-10-24(26)25-11-5-7-13-27(25)28)17-22(30(34)35)16-23-18-31-20-32(23)15-14-21-8-2-1-3-9-21/h1-13,18,20,22,28H,14-17,19H2,(H,34,35)
InChIKeyMATORVRFXDTZDM-UHFFFAOYSA-N
MW480.56 g/mol
LogP5.11
Rot. Bonds10

About (2R)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-[[3-(2-phenylethyl)imidazol-4-yl]methyl]butanoic acid

(2R)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-[[3-(2-phenylethyl)imidazol-4-yl]methyl]butanoic acid (PubChem CID 159512396) has the molecular formula C30H28N2O4 and a molecular weight of 480.56 g/mol. Its IUPAC name is (2R)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-[[3-(2-phenylethyl)imidazol-4-yl]methyl]butanoic acid.

Molecular Properties

Compound Name(2R)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-[[3-(2-phenylethyl)imidazol-4-yl]methyl]butanoic acid
PubChem CID159512396
Molecular FormulaC30H28N2O4
Molecular Weight480.56 g/mol
Exact Mass480.20
IUPAC Name(2R)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-[[3-(2-phenylethyl)imidazol-4-yl]methyl]butanoic acid
SMILESO=C(CC(Cc1cncn1CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H28N2O4/c33-29(36-19-28-26-12-6-4-10-24(26)25-11-5-7-13-27(25)28)17-22(30(34)35)16-23-18-31-20-32(23)15-14-21-8-2-1-3-9-21/h1-13,18,20,22,28H,14-17,19H2,(H,34,35)
InChIKeyMATORVRFXDTZDM-UHFFFAOYSA-N
XLogP5.11
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-[[3-(2-phenylethyl)imidazol-4-yl]methyl]butanoic acid with MolForge

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Related Compounds

(2R)-2-[(4-benzoylphenyl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid
CID 161419154
4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-(sulfanylmethyl)butanoic acid
CID 157199768
(2R)-4-(9H-fluoren-9-ylmethoxy)-2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-4-oxobutanoic acid
CID 161016208
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid
CID 103696729
(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-4,4-dimethylpentanoic acid
CID 147470453
2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-4-methylpentanoic acid
CID 58273355
2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pent-4-ynoic acid
CID 157181376
methyl (2S)-3-(3-decylimidazol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 72707919
2-amino-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid
CID 14559129
9H-fluoren-9-ylmethyl 2-phenylacetate
CID 90913061
3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylimidazol-4-yl)propanoic acid
CID 103696681
2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoic acid
CID 58061618

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-[[3-(2-phenylethyl)imidazol-4-yl]methyl]butanoic acid?
The IUPAC name of (2R)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-[[3-(2-phenylethyl)imidazol-4-yl]methyl]butanoic acid (CID 159512396) is (2R)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-[[3-(2-phenylethyl)imidazol-4-yl]methyl]butanoic acid.
What is the SMILES notation for (2R)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-[[3-(2-phenylethyl)imidazol-4-yl]methyl]butanoic acid?
The canonical SMILES for (2R)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-[[3-(2-phenylethyl)imidazol-4-yl]methyl]butanoic acid is O=C(CC(Cc1cncn1CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2R)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-[[3-(2-phenylethyl)imidazol-4-yl]methyl]butanoic acid?
The InChIKey is MATORVRFXDTZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O4/c33-29(36-19-28-26-12-6-4-10-24(26)25-11-5-7-13-27(25)28)17-22(30(34)35)16-23-18-31-20-32(23)15-14-21-8-2-1-3-9-21/h1-13,18,20,22,28H,14-17,19H2,(H,34,35).
What are the key properties of (2R)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-[[3-(2-phenylethyl)imidazol-4-yl]methyl]butanoic acid?
(2R)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-[[3-(2-phenylethyl)imidazol-4-yl]methyl]butanoic acid has a molecular weight of 480.56 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-[[3-(2-phenylethyl)imidazol-4-yl]methyl]butanoic acid is sourced from PubChem (CID 159512396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).