3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenylhex-5-enoic acid

C27H25NO4 — CID 53398005

IUPAC3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenylhex-5-enoic acid
SMILESO=C(O)CC(CC=Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H25NO4/c29-26(30)17-20(12-8-11-19-9-2-1-3-10-19)28-27(31)32-18-25-23-15-6-4-13-21(23)22-14-5-7-16-24(22)25/h1-11,13-16,20,25H,12,17-18H2,(H,28,31)(H,29,30)
InChIKeyMLWHGLZHUJARIA-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.47
Rot. Bonds8

About 3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenylhex-5-enoic acid

3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenylhex-5-enoic acid (PubChem CID 53398005) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is 3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenylhex-5-enoic acid.

Molecular Properties

Compound Name3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenylhex-5-enoic acid
PubChem CID53398005
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenylhex-5-enoic acid
SMILESO=C(O)CC(CC=Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H25NO4/c29-26(30)17-20(12-8-11-19-9-2-1-3-10-19)28-27(31)32-18-25-23-15-6-4-13-21(23)22-14-5-7-16-24(22)25/h1-11,13-16,20,25H,12,17-18H2,(H,28,31)(H,29,30)
InChIKeyMLWHGLZHUJARIA-UHFFFAOYSA-N
XLogP5.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-4-cyclopropyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 171703009
(3S)-6-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexanoic acid
CID 7010013
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5-dimethylhexanoic acid
CID 163358524
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-phenylpentanoic acid
CID 2761612
(3R)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]pentanoic acid
CID 165466286
4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(phenylmethoxycarbonylamino)butanoic acid
CID 3337413
(2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid
CID 57135941
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-fluorophenyl)sulfanylbutanoic acid
CID 90279835
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)nonanoic acid
CID 95897978
4-(2-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 53398025
(3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 122173621
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 22629894

Frequently Asked Questions

What is the IUPAC name of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenylhex-5-enoic acid?
The IUPAC name of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenylhex-5-enoic acid (CID 53398005) is 3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenylhex-5-enoic acid.
What is the SMILES notation for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenylhex-5-enoic acid?
The canonical SMILES for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenylhex-5-enoic acid is O=C(O)CC(CC=Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenylhex-5-enoic acid?
The InChIKey is MLWHGLZHUJARIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4/c29-26(30)17-20(12-8-11-19-9-2-1-3-10-19)28-27(31)32-18-25-23-15-6-4-13-21(23)22-14-5-7-16-24(22)25/h1-11,13-16,20,25H,12,17-18H2,(H,28,31)(H,29,30).
What are the key properties of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenylhex-5-enoic acid?
3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenylhex-5-enoic acid has a molecular weight of 427.50 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenylhex-5-enoic acid is sourced from PubChem (CID 53398005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).