2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoyl]-methylamino]-2-methylpropanoic acid

C25H27F3N2O5 — CID 165466498

IUPAC2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoyl]-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(F)(F)F)C(C)(C)C(=O)O
InChIInChI=1S/C25H27F3N2O5/c1-24(2,22(32)33)30(3)21(31)13-12-20(25(26,27)28)29-23(34)35-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H,29,34)(H,32,33)/t20-/m0/s1
InChIKeyBXFCYLVTGHJGBU-FQEVSTJZSA-N
MW492.49 g/mol
LogP4.56
Rot. Bonds8

About 2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoyl]-methylamino]-2-methylpropanoic acid

2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoyl]-methylamino]-2-methylpropanoic acid (PubChem CID 165466498) has the molecular formula C25H27F3N2O5 and a molecular weight of 492.49 g/mol. Its IUPAC name is 2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoyl]-methylamino]-2-methylpropanoic acid
PubChem CID165466498
Molecular FormulaC25H27F3N2O5
Molecular Weight492.49 g/mol
Exact Mass492.19
IUPAC Name2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoyl]-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(F)(F)F)C(C)(C)C(=O)O
InChIInChI=1S/C25H27F3N2O5/c1-24(2,22(32)33)30(3)21(31)13-12-20(25(26,27)28)29-23(34)35-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H,29,34)(H,32,33)/t20-/m0/s1
InChIKeyBXFCYLVTGHJGBU-FQEVSTJZSA-N
XLogP4.56
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoyl]-methylamino]-2-methylpropanoic acid with MolForge

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Related Compounds

(3S)-3-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoyl]amino]butanoic acid
CID 165476504
9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate
CID 57368211
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid
CID 26985911
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoic acid
CID 22849769
5-[bis(ethoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 154728911
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5-dimethyl-4-oxohexanoic acid
CID 103819746
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 69328330
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-4-methylpentanoic acid
CID 96581934
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxy-5-methylhexanoic acid
CID 103033871
4-(diethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 122240312
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoate
CID 11157336

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoyl]-methylamino]-2-methylpropanoic acid (CID 165466498) is 2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoyl]-methylamino]-2-methylpropanoic acid is CN(C(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(F)(F)F)C(C)(C)C(=O)O.
What is the InChIKey of 2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is BXFCYLVTGHJGBU-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27F3N2O5/c1-24(2,22(32)33)30(3)21(31)13-12-20(25(26,27)28)29-23(34)35-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H,29,34)(H,32,33)/t20-/m0/s1.
What are the key properties of 2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoyl]-methylamino]-2-methylpropanoic acid?
2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 492.49 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 165466498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).