(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-(3-fluorophenyl)pentanoic acid

C27H26FNO4 — CID 177277665

IUPAC(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-(3-fluorophenyl)pentanoic acid
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCCc1cccc(F)c1)C(=O)O
InChIInChI=1S/C27H26FNO4/c1-29(25(26(30)31)15-7-9-18-8-6-10-19(28)16-18)27(32)33-17-24-22-13-4-2-11-20(22)21-12-3-5-14-23(21)24/h2-6,8,10-14,16,24-25H,7,9,15,17H2,1H3,(H,30,31)/t25-/m0/s1
InChIKeyMSNZOHPRIXCLQR-VWLOTQADSA-N
MW447.51 g/mol
LogP5.48
Rot. Bonds8

About (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-(3-fluorophenyl)pentanoic acid

(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-(3-fluorophenyl)pentanoic acid (PubChem CID 177277665) has the molecular formula C27H26FNO4 and a molecular weight of 447.51 g/mol. Its IUPAC name is (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-(3-fluorophenyl)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-(3-fluorophenyl)pentanoic acid
PubChem CID177277665
Molecular FormulaC27H26FNO4
Molecular Weight447.51 g/mol
Exact Mass447.18
IUPAC Name(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-(3-fluorophenyl)pentanoic acid
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCCc1cccc(F)c1)C(=O)O
InChIInChI=1S/C27H26FNO4/c1-29(25(26(30)31)15-7-9-18-8-6-10-19(28)16-18)27(32)33-17-24-22-13-4-2-11-20(22)21-12-3-5-14-23(21)24/h2-6,8,10-14,16,24-25H,7,9,15,17H2,1H3,(H,30,31)/t25-/m0/s1
InChIKeyMSNZOHPRIXCLQR-VWLOTQADSA-N
XLogP5.48
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-(3-fluorophenyl)pentanoic acid with MolForge

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Related Compounds

(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 177277451
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]heptanoic acid
CID 95565913
(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
CID 102331202
tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-fluorophenyl)propanoate
CID 155695392
CID 155889976
CID 155889976
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylsulfanylbutanoic acid
CID 57363978
(2S)-5-azido-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanoic acid
CID 172994734
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-propan-2-ylphenyl)propanoic acid
CID 155695169
(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoic acid
CID 175971001
(2S)-4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 122173727
3-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 155894800
(2,3,4,5,6-pentafluorophenyl) (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoate
CID 146680015

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-(3-fluorophenyl)pentanoic acid?
The IUPAC name of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-(3-fluorophenyl)pentanoic acid (CID 177277665) is (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-(3-fluorophenyl)pentanoic acid.
What is the SMILES notation for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-(3-fluorophenyl)pentanoic acid?
The canonical SMILES for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-(3-fluorophenyl)pentanoic acid is CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCCc1cccc(F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-(3-fluorophenyl)pentanoic acid?
The InChIKey is MSNZOHPRIXCLQR-VWLOTQADSA-N. The full InChI is InChI=1S/C27H26FNO4/c1-29(25(26(30)31)15-7-9-18-8-6-10-19(28)16-18)27(32)33-17-24-22-13-4-2-11-20(22)21-12-3-5-14-23(21)24/h2-6,8,10-14,16,24-25H,7,9,15,17H2,1H3,(H,30,31)/t25-/m0/s1.
What are the key properties of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-(3-fluorophenyl)pentanoic acid?
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-(3-fluorophenyl)pentanoic acid has a molecular weight of 447.51 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-(3-fluorophenyl)pentanoic acid is sourced from PubChem (CID 177277665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).