ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylsulfonyloxyphenyl)propanoate

C27H27NO7S — CID 87298407

IUPACethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylsulfonyloxyphenyl)propanoate
SMILESCCOC(=O)[C@H](Cc1cccc(OS(C)(=O)=O)c1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H27NO7S/c1-3-33-26(29)25(16-18-9-8-10-19(15-18)35-36(2,31)32)28-27(30)34-17-24-22-13-6-4-11-20(22)21-12-5-7-14-23(21)24/h4-15,24-25H,3,16-17H2,1-2H3,(H,28,30)/t25-/m0/s1
InChIKeyKWXOERXCJONAEQ-VWLOTQADSA-N
MW509.58 g/mol
LogP4.04
Rot. Bonds9

About ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylsulfonyloxyphenyl)propanoate

ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylsulfonyloxyphenyl)propanoate (PubChem CID 87298407) has the molecular formula C27H27NO7S and a molecular weight of 509.58 g/mol. Its IUPAC name is ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylsulfonyloxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylsulfonyloxyphenyl)propanoate
PubChem CID87298407
Molecular FormulaC27H27NO7S
Molecular Weight509.58 g/mol
Exact Mass509.15
IUPAC Nameethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylsulfonyloxyphenyl)propanoate
SMILESCCOC(=O)[C@H](Cc1cccc(OS(C)(=O)=O)c1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H27NO7S/c1-3-33-26(29)25(16-18-9-8-10-19(15-18)35-36(2,31)32)28-27(30)34-17-24-22-13-6-4-11-20(22)21-12-5-7-14-23(21)24/h4-15,24-25H,3,16-17H2,1-2H3,(H,28,30)/t25-/m0/s1
InChIKeyKWXOERXCJONAEQ-VWLOTQADSA-N
XLogP4.04
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylsulfonyloxyphenyl)propanoic acid
CID 87297890
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87298150
ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 23034314
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoate
CID 11038063
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylsulfonylphenyl)propanoic acid
CID 171702916
3-[3-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 165368999
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid
CID 165368998
ethyl (2R)-3-[[(2R)-3-ethoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]diselanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 11506078
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methoxyphenyl)phenyl]propanoic acid
CID 177277599
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 132525640
amino (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 174627656

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylsulfonyloxyphenyl)propanoate?
The IUPAC name of ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylsulfonyloxyphenyl)propanoate (CID 87298407) is ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylsulfonyloxyphenyl)propanoate.
What is the SMILES notation for ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylsulfonyloxyphenyl)propanoate?
The canonical SMILES for ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylsulfonyloxyphenyl)propanoate is CCOC(=O)[C@H](Cc1cccc(OS(C)(=O)=O)c1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylsulfonyloxyphenyl)propanoate?
The InChIKey is KWXOERXCJONAEQ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27NO7S/c1-3-33-26(29)25(16-18-9-8-10-19(15-18)35-36(2,31)32)28-27(30)34-17-24-22-13-6-4-11-20(22)21-12-5-7-14-23(21)24/h4-15,24-25H,3,16-17H2,1-2H3,(H,28,30)/t25-/m0/s1.
What are the key properties of ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylsulfonyloxyphenyl)propanoate?
ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylsulfonyloxyphenyl)propanoate has a molecular weight of 509.58 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylsulfonyloxyphenyl)propanoate is sourced from PubChem (CID 87298407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).