3-(4-chloro-3-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C24H19ClFNO4 — CID 90457414

IUPAC3-(4-chloro-3-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1ccc(Cl)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H19ClFNO4/c25-20-10-9-14(11-21(20)26)12-22(23(28)29)27-24(30)31-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,22H,12-13H2,(H,27,30)(H,28,29)
InChIKeyABNJHASPCQWVPF-UHFFFAOYSA-N
MW439.87 g/mol
LogP5.01
Rot. Bonds6

About 3-(4-chloro-3-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(4-chloro-3-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 90457414) has the molecular formula C24H19ClFNO4 and a molecular weight of 439.87 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID90457414
Molecular FormulaC24H19ClFNO4
Molecular Weight439.87 g/mol
Exact Mass439.10
IUPAC Name3-(4-chloro-3-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1ccc(Cl)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H19ClFNO4/c25-20-10-9-14(11-21(20)26)12-22(23(28)29)27-24(30)31-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,22H,12-13H2,(H,27,30)(H,28,29)
InChIKeyABNJHASPCQWVPF-UHFFFAOYSA-N
XLogP5.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.87
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluoro-3-methoxyphenyl)propanoic acid
CID 172894149
3-[4-(4-chlorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 68765379
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoic acid
CID 170882362
5-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2-fluoro-N-hydroxybenzeneamine oxide
CID 163140496
(2S)-3-[4-(3,5-difluorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 168915558
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-3-phenylphenyl)propanoic acid
CID 53386994
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-fluorophenyl)phenyl]propanoic acid
CID 167994831
CID 175564084
CID 175564084
(2S)-3-(3-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 2734448
(2S)-3-(3,4-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 7020436
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-methylnaphthalen-2-yl)propanoic acid
CID 155905592
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluorosulfonyloxyphenyl)propanoic acid
CID 118566779

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 90457414) is 3-(4-chloro-3-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(NC(Cc1ccc(Cl)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is ABNJHASPCQWVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFNO4/c25-20-10-9-14(11-21(20)26)12-22(23(28)29)27-24(30)31-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,22H,12-13H2,(H,27,30)(H,28,29).
What are the key properties of 3-(4-chloro-3-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-(4-chloro-3-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 439.87 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 90457414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).