methyl (2S)-2-(2,6-difluoro-4-phenylmethoxyphenyl)-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoate

C32H27F2NO5 — CID 172829979

IUPACmethyl (2S)-2-(2,6-difluoro-4-phenylmethoxyphenyl)-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@@](C)(NC(=O)OCc1cccc2c1Cc1ccccc1-2)c1c(F)cc(OCc2ccccc2)cc1F
InChIInChI=1S/C32H27F2NO5/c1-32(30(36)38-2,29-27(33)16-23(17-28(29)34)39-18-20-9-4-3-5-10-20)35-31(37)40-19-22-12-8-14-25-24-13-7-6-11-21(24)15-26(22)25/h3-14,16-17H,15,18-19H2,1-2H3,(H,35,37)/t32-/m0/s1
InChIKeyVJORWYSTYXCPRD-YTTGMZPUSA-N
MW543.57 g/mol
LogP6.43
Rot. Bonds8

About methyl (2S)-2-(2,6-difluoro-4-phenylmethoxyphenyl)-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoate

methyl (2S)-2-(2,6-difluoro-4-phenylmethoxyphenyl)-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoate (PubChem CID 172829979) has the molecular formula C32H27F2NO5 and a molecular weight of 543.57 g/mol. Its IUPAC name is methyl (2S)-2-(2,6-difluoro-4-phenylmethoxyphenyl)-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2,6-difluoro-4-phenylmethoxyphenyl)-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoate
PubChem CID172829979
Molecular FormulaC32H27F2NO5
Molecular Weight543.57 g/mol
Exact Mass543.19
IUPAC Namemethyl (2S)-2-(2,6-difluoro-4-phenylmethoxyphenyl)-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@@](C)(NC(=O)OCc1cccc2c1Cc1ccccc1-2)c1c(F)cc(OCc2ccccc2)cc1F
InChIInChI=1S/C32H27F2NO5/c1-32(30(36)38-2,29-27(33)16-23(17-28(29)34)39-18-20-9-4-3-5-10-20)35-31(37)40-19-22-12-8-14-25-24-13-7-6-11-21(24)15-26(22)25/h3-14,16-17H,15,18-19H2,1-2H3,(H,35,37)/t32-/m0/s1
InChIKeyVJORWYSTYXCPRD-YTTGMZPUSA-N
XLogP6.43
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.57
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(9H-fluoren-1-ylmethoxycarbonylamino)methyl]benzoic acid
CID 67426893
3-(9H-fluoren-1-ylmethoxycarbonylamino)butanoic acid
CID 174897078
methyl (Z)-3-(9H-fluoren-1-ylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)but-2-enoate
CID 175248347
9H-fluoren-1-ylmethyl N-[1-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-2-phenylethyl]carbamate
CID 57237977
(2S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-4-methylpentanoic acid
CID 14767788
9H-fluoren-1-ylmethyl 2-methylprop-2-enoate
CID 66742349
methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-enoate
CID 14561229
3-[[2-(9H-fluoren-1-ylmethoxy)-2-oxoacetyl]amino]propanoic acid
CID 23220870
9H-fluoren-1-ylmethyl 3-phenylprop-2-enoate
CID 152662857
methyl (2S)-3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
CID 102354501
1-(2-fluoro-6-hydroxy-4-phenylmethoxyphenyl)ethanone
CID 91863185
methyl (2R)-2-methyl-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 140762631

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2,6-difluoro-4-phenylmethoxyphenyl)-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-2-(2,6-difluoro-4-phenylmethoxyphenyl)-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoate (CID 172829979) is methyl (2S)-2-(2,6-difluoro-4-phenylmethoxyphenyl)-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-2-(2,6-difluoro-4-phenylmethoxyphenyl)-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-2-(2,6-difluoro-4-phenylmethoxyphenyl)-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoate is COC(=O)[C@@](C)(NC(=O)OCc1cccc2c1Cc1ccccc1-2)c1c(F)cc(OCc2ccccc2)cc1F.
What is the InChIKey of methyl (2S)-2-(2,6-difluoro-4-phenylmethoxyphenyl)-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoate?
The InChIKey is VJORWYSTYXCPRD-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H27F2NO5/c1-32(30(36)38-2,29-27(33)16-23(17-28(29)34)39-18-20-9-4-3-5-10-20)35-31(37)40-19-22-12-8-14-25-24-13-7-6-11-21(24)15-26(22)25/h3-14,16-17H,15,18-19H2,1-2H3,(H,35,37)/t32-/m0/s1.
What are the key properties of methyl (2S)-2-(2,6-difluoro-4-phenylmethoxyphenyl)-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoate?
methyl (2S)-2-(2,6-difluoro-4-phenylmethoxyphenyl)-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoate has a molecular weight of 543.57 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2,6-difluoro-4-phenylmethoxyphenyl)-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 172829979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).