4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid

C20H18BrNO4 — CID 53397922

IUPAC4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
SMILESC=C(Br)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C20H18BrNO4/c1-12(21)10-18(19(23)24)22-20(25)26-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-18H,1,10-11H2,(H,22,25)(H,23,24)
InChIKeyBYQROHMHEGJMPD-UHFFFAOYSA-N
MW416.27 g/mol
LogP4.28
Rot. Bonds6

About 4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid

4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid (PubChem CID 53397922) has the molecular formula C20H18BrNO4 and a molecular weight of 416.27 g/mol. Its IUPAC name is 4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid.

Molecular Properties

Compound Name4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
PubChem CID53397922
Molecular FormulaC20H18BrNO4
Molecular Weight416.27 g/mol
Exact Mass415.04
IUPAC Name4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
SMILESC=C(Br)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C20H18BrNO4/c1-12(21)10-18(19(23)24)22-20(25)26-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-18H,1,10-11H2,(H,22,25)(H,23,24)
InChIKeyBYQROHMHEGJMPD-UHFFFAOYSA-N
XLogP4.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5-dimethyl-4-oxohexanoic acid
CID 103819746
2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 4052587
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylselanylpropanoic acid
CID 122173660
(2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid
CID 57135941
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydrazinylpropanoic acid
CID 175987234
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxy-4-oxopentanoic acid
CID 107507017
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methoxy-4,6-dioxohexanoic acid
CID 143400713
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-4-methylpentanoic acid
CID 96581934

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid?
The IUPAC name of 4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid (CID 53397922) is 4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid.
What is the SMILES notation for 4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid?
The canonical SMILES for 4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid is C=C(Br)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid?
The InChIKey is BYQROHMHEGJMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO4/c1-12(21)10-18(19(23)24)22-20(25)26-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-18H,1,10-11H2,(H,22,25)(H,23,24).
What are the key properties of 4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid?
4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid has a molecular weight of 416.27 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid is sourced from PubChem (CID 53397922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).