2-(9H-fluorene-9-carbonyloxymethylamino)-3-(4-pyrrol-1-ylphenyl)propanoic acid

C28H24N2O4 — CID 45357261

IUPAC2-(9H-fluorene-9-carbonyloxymethylamino)-3-(4-pyrrol-1-ylphenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(-n2cccc2)cc1)NCOC(=O)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H24N2O4/c31-27(32)25(17-19-11-13-20(14-12-19)30-15-5-6-16-30)29-18-34-28(33)26-23-9-3-1-7-21(23)22-8-2-4-10-24(22)26/h1-16,25-26,29H,17-18H2,(H,31,32)
InChIKeyBUPMPUIFEBBCGO-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.38
Rot. Bonds8

About 2-(9H-fluorene-9-carbonyloxymethylamino)-3-(4-pyrrol-1-ylphenyl)propanoic acid

2-(9H-fluorene-9-carbonyloxymethylamino)-3-(4-pyrrol-1-ylphenyl)propanoic acid (PubChem CID 45357261) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-(9H-fluorene-9-carbonyloxymethylamino)-3-(4-pyrrol-1-ylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(9H-fluorene-9-carbonyloxymethylamino)-3-(4-pyrrol-1-ylphenyl)propanoic acid
PubChem CID45357261
Molecular FormulaC28H24N2O4
Molecular Weight452.51 g/mol
Exact Mass452.17
IUPAC Name2-(9H-fluorene-9-carbonyloxymethylamino)-3-(4-pyrrol-1-ylphenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(-n2cccc2)cc1)NCOC(=O)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H24N2O4/c31-27(32)25(17-19-11-13-20(14-12-19)30-15-5-6-16-30)29-18-34-28(33)26-23-9-3-1-7-21(23)22-8-2-4-10-24(22)26/h1-16,25-26,29H,17-18H2,(H,31,32)
InChIKeyBUPMPUIFEBBCGO-UHFFFAOYSA-N
XLogP4.38
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-formamido-3-(4-pyrrol-1-ylphenyl)propanoic acid
CID 23458844
2-methyl-3-(4-pyrrol-1-ylphenyl)propanoic acid
CID 82512928
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-pyrazol-1-ylphenyl)propanoic acid
CID 146591605
methyl (2S)-2-acetamido-3-(4-pyrrol-1-ylphenyl)propanoate
CID 45357069
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-morpholin-4-ylphenyl)propanoic acid
CID 163207445
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-propylphenyl)propanoic acid
CID 170881799
CID 175564084
CID 175564084
(2S)-3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170451437
(2S)-2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 171316527
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenoxy)phenyl]propanoic acid
CID 170882315
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenyldiazenylphenyl)propanoic acid
CID 15838972
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 68763814

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluorene-9-carbonyloxymethylamino)-3-(4-pyrrol-1-ylphenyl)propanoic acid?
The IUPAC name of 2-(9H-fluorene-9-carbonyloxymethylamino)-3-(4-pyrrol-1-ylphenyl)propanoic acid (CID 45357261) is 2-(9H-fluorene-9-carbonyloxymethylamino)-3-(4-pyrrol-1-ylphenyl)propanoic acid.
What is the SMILES notation for 2-(9H-fluorene-9-carbonyloxymethylamino)-3-(4-pyrrol-1-ylphenyl)propanoic acid?
The canonical SMILES for 2-(9H-fluorene-9-carbonyloxymethylamino)-3-(4-pyrrol-1-ylphenyl)propanoic acid is O=C(O)C(Cc1ccc(-n2cccc2)cc1)NCOC(=O)C1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-(9H-fluorene-9-carbonyloxymethylamino)-3-(4-pyrrol-1-ylphenyl)propanoic acid?
The InChIKey is BUPMPUIFEBBCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4/c31-27(32)25(17-19-11-13-20(14-12-19)30-15-5-6-16-30)29-18-34-28(33)26-23-9-3-1-7-21(23)22-8-2-4-10-24(22)26/h1-16,25-26,29H,17-18H2,(H,31,32).
What are the key properties of 2-(9H-fluorene-9-carbonyloxymethylamino)-3-(4-pyrrol-1-ylphenyl)propanoic acid?
2-(9H-fluorene-9-carbonyloxymethylamino)-3-(4-pyrrol-1-ylphenyl)propanoic acid has a molecular weight of 452.51 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluorene-9-carbonyloxymethylamino)-3-(4-pyrrol-1-ylphenyl)propanoic acid is sourced from PubChem (CID 45357261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).