(Z,5S)-5-(9H-fluoren-4-ylmethoxycarbonylamino)-4-fluoro-6-phenylhex-3-enoic acid

C27H24FNO4 — CID 70365575

IUPAC(Z,5S)-5-(9H-fluoren-4-ylmethoxycarbonylamino)-4-fluoro-6-phenylhex-3-enoic acid
SMILESO=C(O)C/C=C(\F)[C@H](Cc1ccccc1)NC(=O)OCc1cccc2c1-c1ccccc1C2
InChIInChI=1S/C27H24FNO4/c28-23(13-14-25(30)31)24(15-18-7-2-1-3-8-18)29-27(32)33-17-21-11-6-10-20-16-19-9-4-5-12-22(19)26(20)21/h1-13,24H,14-17H2,(H,29,32)(H,30,31)/b23-13-/t24-/m0/s1
InChIKeyUGMQQVMZDDAGNZ-HYIDZWCSSA-N
MW445.49 g/mol
LogP5.42
Rot. Bonds8

About (Z,5S)-5-(9H-fluoren-4-ylmethoxycarbonylamino)-4-fluoro-6-phenylhex-3-enoic acid

(Z,5S)-5-(9H-fluoren-4-ylmethoxycarbonylamino)-4-fluoro-6-phenylhex-3-enoic acid (PubChem CID 70365575) has the molecular formula C27H24FNO4 and a molecular weight of 445.49 g/mol. Its IUPAC name is (Z,5S)-5-(9H-fluoren-4-ylmethoxycarbonylamino)-4-fluoro-6-phenylhex-3-enoic acid.

Molecular Properties

Compound Name(Z,5S)-5-(9H-fluoren-4-ylmethoxycarbonylamino)-4-fluoro-6-phenylhex-3-enoic acid
PubChem CID70365575
Molecular FormulaC27H24FNO4
Molecular Weight445.49 g/mol
Exact Mass445.17
IUPAC Name(Z,5S)-5-(9H-fluoren-4-ylmethoxycarbonylamino)-4-fluoro-6-phenylhex-3-enoic acid
SMILESO=C(O)C/C=C(\F)[C@H](Cc1ccccc1)NC(=O)OCc1cccc2c1-c1ccccc1C2
InChIInChI=1S/C27H24FNO4/c28-23(13-14-25(30)31)24(15-18-7-2-1-3-8-18)29-27(32)33-17-21-11-6-10-20-16-19-9-4-5-12-22(19)26(20)21/h1-13,24H,14-17H2,(H,29,32)(H,30,31)/b23-13-/t24-/m0/s1
InChIKeyUGMQQVMZDDAGNZ-HYIDZWCSSA-N
XLogP5.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

9H-fluoren-1-ylmethyl N-[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 70059068
benzyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 159595061
3-(9H-fluoren-1-ylmethoxycarbonylamino)butanoic acid
CID 174897078
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
(2S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-4-methylpentanoic acid
CID 14767788
benzyl N-[(2S)-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 177394473
(2R)-5-(9H-fluoren-1-ylmethoxycarbonylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 165175181
2-(9H-fluoren-4-yl)acetamide
CID 23620144
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 6920101
benzyl N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 4805903
4-(phenoxymethyl)-9H-fluorene
CID 3414387

Frequently Asked Questions

What is the IUPAC name of (Z,5S)-5-(9H-fluoren-4-ylmethoxycarbonylamino)-4-fluoro-6-phenylhex-3-enoic acid?
The IUPAC name of (Z,5S)-5-(9H-fluoren-4-ylmethoxycarbonylamino)-4-fluoro-6-phenylhex-3-enoic acid (CID 70365575) is (Z,5S)-5-(9H-fluoren-4-ylmethoxycarbonylamino)-4-fluoro-6-phenylhex-3-enoic acid.
What is the SMILES notation for (Z,5S)-5-(9H-fluoren-4-ylmethoxycarbonylamino)-4-fluoro-6-phenylhex-3-enoic acid?
The canonical SMILES for (Z,5S)-5-(9H-fluoren-4-ylmethoxycarbonylamino)-4-fluoro-6-phenylhex-3-enoic acid is O=C(O)C/C=C(\F)[C@H](Cc1ccccc1)NC(=O)OCc1cccc2c1-c1ccccc1C2.
What is the InChIKey of (Z,5S)-5-(9H-fluoren-4-ylmethoxycarbonylamino)-4-fluoro-6-phenylhex-3-enoic acid?
The InChIKey is UGMQQVMZDDAGNZ-HYIDZWCSSA-N. The full InChI is InChI=1S/C27H24FNO4/c28-23(13-14-25(30)31)24(15-18-7-2-1-3-8-18)29-27(32)33-17-21-11-6-10-20-16-19-9-4-5-12-22(19)26(20)21/h1-13,24H,14-17H2,(H,29,32)(H,30,31)/b23-13-/t24-/m0/s1.
What are the key properties of (Z,5S)-5-(9H-fluoren-4-ylmethoxycarbonylamino)-4-fluoro-6-phenylhex-3-enoic acid?
(Z,5S)-5-(9H-fluoren-4-ylmethoxycarbonylamino)-4-fluoro-6-phenylhex-3-enoic acid has a molecular weight of 445.49 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,5S)-5-(9H-fluoren-4-ylmethoxycarbonylamino)-4-fluoro-6-phenylhex-3-enoic acid is sourced from PubChem (CID 70365575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).