(2S)-3-(2-ethylphenoxy)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid

C27H27NO5 — CID 170898095

IUPAC(2S)-3-(2-ethylphenoxy)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
SMILESCCc1ccccc1OC[C@@H](C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H27NO5/c1-3-18-10-4-9-15-25(18)32-17-24(26(29)30)28(2)27(31)33-16-23-21-13-7-5-11-19(21)20-12-6-8-14-22(20)23/h4-15,23-24H,3,16-17H2,1-2H3,(H,29,30)/t24-/m0/s1
InChIKeyFHEQRYXSNHFZBM-DEOSSOPVSA-N
MW445.52 g/mol
LogP4.96
Rot. Bonds8

About (2S)-3-(2-ethylphenoxy)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid

(2S)-3-(2-ethylphenoxy)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid (PubChem CID 170898095) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is (2S)-3-(2-ethylphenoxy)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(2-ethylphenoxy)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
PubChem CID170898095
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Name(2S)-3-(2-ethylphenoxy)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
SMILESCCc1ccccc1OC[C@@H](C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H27NO5/c1-3-18-10-4-9-15-25(18)32-17-24(26(29)30)28(2)27(31)33-16-23-21-13-7-5-11-19(21)20-12-6-8-14-22(20)23/h4-15,23-24H,3,16-17H2,1-2H3,(H,29,30)/t24-/m0/s1
InChIKeyFHEQRYXSNHFZBM-DEOSSOPVSA-N
XLogP4.96
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-3-(2-ethylphenoxy)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid with MolForge

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Related Compounds

(2S)-4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 122173727
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-prop-2-enoxyphenyl)propanoic acid
CID 155695385
(2S)-3-(4-chlorophenoxy)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 146562456
(2S)-3-cyclopropyloxy-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 156691049
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[2-(trifluoromethoxy)phenyl]propanoic acid
CID 156691480
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]heptanoic acid
CID 95565913
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylsulfanylbutanoic acid
CID 57363978
3-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 155894800
(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
CID 102331202
9H-fluoren-9-ylmethyl N-[(2S)-1-chloro-1-oxopentan-2-yl]-N-methylcarbamate
CID 176832325
(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoic acid
CID 175971001
4-(dimethylamino)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 151522504

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-ethylphenoxy)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid?
The IUPAC name of (2S)-3-(2-ethylphenoxy)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid (CID 170898095) is (2S)-3-(2-ethylphenoxy)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-(2-ethylphenoxy)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-(2-ethylphenoxy)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid is CCc1ccccc1OC[C@@H](C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-3-(2-ethylphenoxy)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid?
The InChIKey is FHEQRYXSNHFZBM-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27NO5/c1-3-18-10-4-9-15-25(18)32-17-24(26(29)30)28(2)27(31)33-16-23-21-13-7-5-11-19(21)20-12-6-8-14-22(20)23/h4-15,23-24H,3,16-17H2,1-2H3,(H,29,30)/t24-/m0/s1.
What are the key properties of (2S)-3-(2-ethylphenoxy)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid?
(2S)-3-(2-ethylphenoxy)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid has a molecular weight of 445.52 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-ethylphenoxy)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid is sourced from PubChem (CID 170898095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).