(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2,4,6-trimethoxyphenyl)methylsulfanyl]propanoate

C34H28F5NO7S — CID 11802753

IUPAC(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2,4,6-trimethoxyphenyl)methylsulfanyl]propanoate
SMILESCOc1cc(OC)c(CSC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)Oc2c(F)c(F)c(F)c(F)c2F)c(OC)c1
InChIInChI=1S/C34H28F5NO7S/c1-43-17-12-25(44-2)23(26(13-17)45-3)15-48-16-24(33(41)47-32-30(38)28(36)27(35)29(37)31(32)39)40-34(42)46-14-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-13,22,24H,14-16H2,1-3H3,(H,40,42)/t24-/m1/s1
InChIKeyGUYMKGZPSDEEJW-XMMPIXPASA-N
MW689.65 g/mol
LogP7.15
Rot. Bonds12

About (2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2,4,6-trimethoxyphenyl)methylsulfanyl]propanoate

(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2,4,6-trimethoxyphenyl)methylsulfanyl]propanoate (PubChem CID 11802753) has the molecular formula C34H28F5NO7S and a molecular weight of 689.65 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2,4,6-trimethoxyphenyl)methylsulfanyl]propanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2,4,6-trimethoxyphenyl)methylsulfanyl]propanoate
PubChem CID11802753
Molecular FormulaC34H28F5NO7S
Molecular Weight689.65 g/mol
Exact Mass689.15
IUPAC Name(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2,4,6-trimethoxyphenyl)methylsulfanyl]propanoate
SMILESCOc1cc(OC)c(CSC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)Oc2c(F)c(F)c(F)c(F)c2F)c(OC)c1
InChIInChI=1S/C34H28F5NO7S/c1-43-17-12-25(44-2)23(26(13-17)45-3)15-48-16-24(33(41)47-32-30(38)28(36)27(35)29(37)31(32)39)40-34(42)46-14-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-13,22,24H,14-16H2,1-3H3,(H,40,42)/t24-/m1/s1
InChIKeyGUYMKGZPSDEEJW-XMMPIXPASA-N
XLogP7.15
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.65
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid
CID 170881733
(2,3,4,5,6-pentafluorophenyl) (2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 11377796
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-3-[(2,4,6-trimethoxyphenyl)methylsulfanyl]propanoic acid
CID 177432225
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoate
CID 11157336
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 11006463
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate
CID 15138257
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-fluoropropanoate
CID 134850345
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluoro-3-methoxyphenyl)propanoic acid
CID 172894149
9H-fluoren-9-ylmethyl N-[(2R)-4-amino-1,4-dioxo-1-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]carbamate
CID 90470899
9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1,4-dioxo-1-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]carbamate
CID 129450050
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxy-2,3,6-trimethylphenyl)propanoic acid
CID 170882954
(2,4-dimethoxyphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 67334763

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2,4,6-trimethoxyphenyl)methylsulfanyl]propanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2,4,6-trimethoxyphenyl)methylsulfanyl]propanoate (CID 11802753) is (2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2,4,6-trimethoxyphenyl)methylsulfanyl]propanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2,4,6-trimethoxyphenyl)methylsulfanyl]propanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2,4,6-trimethoxyphenyl)methylsulfanyl]propanoate is COc1cc(OC)c(CSC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)Oc2c(F)c(F)c(F)c(F)c2F)c(OC)c1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2,4,6-trimethoxyphenyl)methylsulfanyl]propanoate?
The InChIKey is GUYMKGZPSDEEJW-XMMPIXPASA-N. The full InChI is InChI=1S/C34H28F5NO7S/c1-43-17-12-25(44-2)23(26(13-17)45-3)15-48-16-24(33(41)47-32-30(38)28(36)27(35)29(37)31(32)39)40-34(42)46-14-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-13,22,24H,14-16H2,1-3H3,(H,40,42)/t24-/m1/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2,4,6-trimethoxyphenyl)methylsulfanyl]propanoate?
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2,4,6-trimethoxyphenyl)methylsulfanyl]propanoate has a molecular weight of 689.65 g/mol, XLogP of 7.15, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2,4,6-trimethoxyphenyl)methylsulfanyl]propanoate is sourced from PubChem (CID 11802753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).