(2S)-2-[1-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-2,2,2-trifluoroethoxy]propanoic acid

C21H20F3NO5 — CID 174232309

IUPAC(2S)-2-[1-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-2,2,2-trifluoroethoxy]propanoic acid
SMILESC[C@H](OC(N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(F)(F)F)C(=O)O
InChIInChI=1S/C21H20F3NO5/c1-12(18(26)27)30-19(21(22,23)24)25(2)20(28)29-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12,17,19H,11H2,1-2H3,(H,26,27)/t12-,19?/m0/s1
InChIKeyXKEISWVQCYIUGH-HSLMYDHPSA-N
MW423.39 g/mol
LogP4.25
Rot. Bonds6

About (2S)-2-[1-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-2,2,2-trifluoroethoxy]propanoic acid

(2S)-2-[1-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-2,2,2-trifluoroethoxy]propanoic acid (PubChem CID 174232309) has the molecular formula C21H20F3NO5 and a molecular weight of 423.39 g/mol. Its IUPAC name is (2S)-2-[1-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-2,2,2-trifluoroethoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[1-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-2,2,2-trifluoroethoxy]propanoic acid
PubChem CID174232309
Molecular FormulaC21H20F3NO5
Molecular Weight423.39 g/mol
Exact Mass423.13
IUPAC Name(2S)-2-[1-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-2,2,2-trifluoroethoxy]propanoic acid
SMILESC[C@H](OC(N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(F)(F)F)C(=O)O
InChIInChI=1S/C21H20F3NO5/c1-12(18(26)27)30-19(21(22,23)24)25(2)20(28)29-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12,17,19H,11H2,1-2H3,(H,26,27)/t12-,19?/m0/s1
InChIKeyXKEISWVQCYIUGH-HSLMYDHPSA-N
XLogP4.25
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl((113C)methyl)(15N)amino]-3-(113C)methyl(1,2,3,4-13C4)butanoic acid
CID 117065495
2-[9H-fluoren-9-ylmethoxycarbonyl(trifluoromethyl)amino]propanoic acid
CID 155888114
(2S)-4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 122173727
2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 22259969
2-(2,3-dichlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103664243
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[2-(trifluoromethoxy)phenyl]propanoic acid
CID 156691480
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-fluoro-3-pyridinyl)propanoic acid
CID 174175763
4-(dimethylamino)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 151522504
2-cycloheptyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103695913
2-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103664385
9H-fluoren-9-ylmethyl N-amino-N-methylcarbamate
CID 10563828
(2S)-3-cyclopropyloxy-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 156691049

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-2,2,2-trifluoroethoxy]propanoic acid?
The IUPAC name of (2S)-2-[1-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-2,2,2-trifluoroethoxy]propanoic acid (CID 174232309) is (2S)-2-[1-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-2,2,2-trifluoroethoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[1-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-2,2,2-trifluoroethoxy]propanoic acid?
The canonical SMILES for (2S)-2-[1-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-2,2,2-trifluoroethoxy]propanoic acid is C[C@H](OC(N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[1-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-2,2,2-trifluoroethoxy]propanoic acid?
The InChIKey is XKEISWVQCYIUGH-HSLMYDHPSA-N. The full InChI is InChI=1S/C21H20F3NO5/c1-12(18(26)27)30-19(21(22,23)24)25(2)20(28)29-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12,17,19H,11H2,1-2H3,(H,26,27)/t12-,19?/m0/s1.
What are the key properties of (2S)-2-[1-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-2,2,2-trifluoroethoxy]propanoic acid?
(2S)-2-[1-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-2,2,2-trifluoroethoxy]propanoic acid has a molecular weight of 423.39 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-2,2,2-trifluoroethoxy]propanoic acid is sourced from PubChem (CID 174232309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).