(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid

C21H18Cl3NO6 — CID 11386214

IUPAC(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid
SMILESO=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C21H18Cl3NO6/c22-21(23,24)11-31-19(28)17(9-18(26)27)25-20(29)30-10-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9-11H2,(H,25,29)(H,26,27)/t17-/m0/s1
InChIKeyLNYZAEXOCOOGMO-KRWDZBQOSA-N
MW486.74 g/mol
LogP4.28
Rot. Bonds7

About (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid

(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid (PubChem CID 11386214) has the molecular formula C21H18Cl3NO6 and a molecular weight of 486.74 g/mol. Its IUPAC name is (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid.

Molecular Properties

Compound Name(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid
PubChem CID11386214
Molecular FormulaC21H18Cl3NO6
Molecular Weight486.74 g/mol
Exact Mass485.02
IUPAC Name(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid
SMILESO=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C21H18Cl3NO6/c22-21(23,24)11-31-19(28)17(9-18(26)27)25-20(29)30-10-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9-11H2,(H,25,29)(H,26,27)/t17-/m0/s1
InChIKeyLNYZAEXOCOOGMO-KRWDZBQOSA-N
XLogP4.28
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.74
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;2,2,2-trichloroethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate;2,2,2-trifluoroacetic acid
CID 91071304
2,2,2-trichloroethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbut-3-yn-2-yloxy)propanoate
CID 11734098
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoic acid;3-methylpentan-3-ol
CID 175451264
(3S)-4-(1,3-dioxoisoindol-2-yl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 175863465
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-7-phenylheptanoic acid
CID 70010023
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 167170098
4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 53397922
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 156691470
(3S)-5-(2,6-dichlorobenzoyl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid
CID 101015800
4-(4-benzylpiperazin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 73119497

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid?
The IUPAC name of (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid (CID 11386214) is (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid.
What is the SMILES notation for (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid?
The canonical SMILES for (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid is O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid?
The InChIKey is LNYZAEXOCOOGMO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18Cl3NO6/c22-21(23,24)11-31-19(28)17(9-18(26)27)25-20(29)30-10-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9-11H2,(H,25,29)(H,26,27)/t17-/m0/s1.
What are the key properties of (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid?
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid has a molecular weight of 486.74 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid is sourced from PubChem (CID 11386214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).