methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,3-thiazol-4-yl)propanoate

C22H20N2O4S — CID 75488006

IUPACmethyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,3-thiazol-4-yl)propanoate
SMILESCOC(=O)[C@@H](Cc1cscn1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H20N2O4S/c1-27-21(25)20(10-14-12-29-13-23-14)24-22(26)28-11-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-9,12-13,19-20H,10-11H2,1H3,(H,24,26)/t20-/m1/s1
InChIKeyVTWASSDERMEESN-HXUWFJFHSA-N
MW408.48 g/mol
LogP3.77
Rot. Bonds6

About methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,3-thiazol-4-yl)propanoate

methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,3-thiazol-4-yl)propanoate (PubChem CID 75488006) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,3-thiazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,3-thiazol-4-yl)propanoate
PubChem CID75488006
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Namemethyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,3-thiazol-4-yl)propanoate
SMILESCOC(=O)[C@@H](Cc1cscn1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H20N2O4S/c1-27-21(25)20(10-14-12-29-13-23-14)24-22(26)28-11-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-9,12-13,19-20H,10-11H2,1H3,(H,24,26)/t20-/m1/s1
InChIKeyVTWASSDERMEESN-HXUWFJFHSA-N
XLogP3.77
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-7-methyl-4-oxo-2-(1,3-thiazol-4-ylmethyl)octanoate
CID 161440824
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methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-fluoropropanoate
CID 134850345
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-3-pyridinyl)propanoate
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methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxybutanoate
CID 66893735
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
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate
CID 10569941
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoate;hydrochloride
CID 156702107
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-methylsulfonylphenyl)propanoate
CID 91613047
methyl (2S)-3-(2-ethenyl-4-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 118347432
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-methyl-2-pyridinyl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,3-thiazol-4-yl)propanoate?
The IUPAC name of methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,3-thiazol-4-yl)propanoate (CID 75488006) is methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,3-thiazol-4-yl)propanoate.
What is the SMILES notation for methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,3-thiazol-4-yl)propanoate?
The canonical SMILES for methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,3-thiazol-4-yl)propanoate is COC(=O)[C@@H](Cc1cscn1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,3-thiazol-4-yl)propanoate?
The InChIKey is VTWASSDERMEESN-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-27-21(25)20(10-14-12-29-13-23-14)24-22(26)28-11-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-9,12-13,19-20H,10-11H2,1H3,(H,24,26)/t20-/m1/s1.
What are the key properties of methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,3-thiazol-4-yl)propanoate?
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,3-thiazol-4-yl)propanoate has a molecular weight of 408.48 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,3-thiazol-4-yl)propanoate is sourced from PubChem (CID 75488006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).