2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(3,4,5-trifluorophenyl)propanoic acid

C25H20F3NO4 — CID 165471628

IUPAC2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(3,4,5-trifluorophenyl)propanoic acid
SMILESO=C(NCC(Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H20F3NO4/c26-21-10-14(11-22(27)23(21)28)9-15(24(30)31)12-29-25(32)33-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,10-11,15,20H,9,12-13H2,(H,29,32)(H,30,31)
InChIKeyVDOXYSHQYUZAFO-UHFFFAOYSA-N
MW455.43 g/mol
LogP4.89
Rot. Bonds7

About 2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(3,4,5-trifluorophenyl)propanoic acid

2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(3,4,5-trifluorophenyl)propanoic acid (PubChem CID 165471628) has the molecular formula C25H20F3NO4 and a molecular weight of 455.43 g/mol. Its IUPAC name is 2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(3,4,5-trifluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(3,4,5-trifluorophenyl)propanoic acid
PubChem CID165471628
Molecular FormulaC25H20F3NO4
Molecular Weight455.43 g/mol
Exact Mass455.13
IUPAC Name2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(3,4,5-trifluorophenyl)propanoic acid
SMILESO=C(NCC(Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H20F3NO4/c26-21-10-14(11-22(27)23(21)28)9-15(24(30)31)12-29-25(32)33-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,10-11,15,20H,9,12-13H2,(H,29,32)(H,30,31)
InChIKeyVDOXYSHQYUZAFO-UHFFFAOYSA-N
XLogP4.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid
CID 170899360
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)propanoic acid
CID 7014947
(2S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-hydroxypropanoic acid
CID 118704938
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(3,4,5-trifluorophenyl)propyl]carbamate
CID 170834000
2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(2,4,5-trimethoxyphenyl)propanoic acid
CID 155487047
9H-fluoren-9-ylmethyl N-[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(3,4-difluorophenyl)propyl]carbamate
CID 10580308
2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]hex-5-enoic acid
CID 178201093
2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(1H-indol-3-yl)propanoic acid
CID 156757873
5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]pentanoic acid
CID 156889446
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
3-(4-chloro-3-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 90457414
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-phenylpropanoic acid
CID 14259874

Frequently Asked Questions

What is the IUPAC name of 2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(3,4,5-trifluorophenyl)propanoic acid?
The IUPAC name of 2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(3,4,5-trifluorophenyl)propanoic acid (CID 165471628) is 2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(3,4,5-trifluorophenyl)propanoic acid.
What is the SMILES notation for 2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(3,4,5-trifluorophenyl)propanoic acid?
The canonical SMILES for 2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(3,4,5-trifluorophenyl)propanoic acid is O=C(NCC(Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(3,4,5-trifluorophenyl)propanoic acid?
The InChIKey is VDOXYSHQYUZAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO4/c26-21-10-14(11-22(27)23(21)28)9-15(24(30)31)12-29-25(32)33-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,10-11,15,20H,9,12-13H2,(H,29,32)(H,30,31).
What are the key properties of 2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(3,4,5-trifluorophenyl)propanoic acid?
2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(3,4,5-trifluorophenyl)propanoic acid has a molecular weight of 455.43 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(3,4,5-trifluorophenyl)propanoic acid is sourced from PubChem (CID 165471628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).