methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-methylsulfonylphenyl)propanoate

C26H25NO7S — CID 91613047

IUPACmethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-methylsulfonylphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1S(C)(=O)=O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H25NO7S/c1-33-25(29)23(13-16-11-12-17(28)14-24(16)35(2,31)32)27-26(30)34-15-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-12,14,22-23,28H,13,15H2,1-2H3,(H,27,30)/t23-/m0/s1
InChIKeyFYRQMXBNTXZMNV-QHCPKHFHSA-N
MW495.55 g/mol
LogP3.42
Rot. Bonds7

About methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-methylsulfonylphenyl)propanoate

methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-methylsulfonylphenyl)propanoate (PubChem CID 91613047) has the molecular formula C26H25NO7S and a molecular weight of 495.55 g/mol. Its IUPAC name is methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-methylsulfonylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-methylsulfonylphenyl)propanoate
PubChem CID91613047
Molecular FormulaC26H25NO7S
Molecular Weight495.55 g/mol
Exact Mass495.14
IUPAC Namemethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-methylsulfonylphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1S(C)(=O)=O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H25NO7S/c1-33-25(29)23(13-16-11-12-17(28)14-24(16)35(2,31)32)27-26(30)34-15-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-12,14,22-23,28H,13,15H2,1-2H3,(H,27,30)/t23-/m0/s1
InChIKeyFYRQMXBNTXZMNV-QHCPKHFHSA-N
XLogP3.42
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (2S)-3-[2-(benzenesulfonyl)-4-hydroxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 91614080
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-iodophenyl)propanoic acid
CID 139034401
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-4-hydroxyphenyl)propanoic acid
CID 139211263
9H-fluoren-9-ylmethyl N-[(2S)-3-(2-benzyl-4-hydroxyphenyl)-1-chloro-1-oxopropan-2-yl]carbamate
CID 74765178
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-fluoropropanoate
CID 134850345
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxybutanoate
CID 66893735
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 154725096
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,3-thiazol-4-yl)propanoate
CID 75488006
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 131873978
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-iodobutanoate
CID 91667085
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(furan-2-yl)propanoate
CID 75488005

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-methylsulfonylphenyl)propanoate?
The IUPAC name of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-methylsulfonylphenyl)propanoate (CID 91613047) is methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-methylsulfonylphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-methylsulfonylphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-methylsulfonylphenyl)propanoate is COC(=O)[C@H](Cc1ccc(O)cc1S(C)(=O)=O)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-methylsulfonylphenyl)propanoate?
The InChIKey is FYRQMXBNTXZMNV-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25NO7S/c1-33-25(29)23(13-16-11-12-17(28)14-24(16)35(2,31)32)27-26(30)34-15-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-12,14,22-23,28H,13,15H2,1-2H3,(H,27,30)/t23-/m0/s1.
What are the key properties of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-methylsulfonylphenyl)propanoate?
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-methylsulfonylphenyl)propanoate has a molecular weight of 495.55 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-methylsulfonylphenyl)propanoate is sourced from PubChem (CID 91613047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).