(2S)-3-(3-fluorosulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid

C17H16FNO7S — CID 167716928

IUPAC(2S)-3-(3-fluorosulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cc1cccc(OS(=O)(=O)F)c1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C17H16FNO7S/c18-27(23,24)26-14-8-4-7-13(9-14)10-15(16(20)21)19-17(22)25-11-12-5-2-1-3-6-12/h1-9,15H,10-11H2,(H,19,22)(H,20,21)/t15-/m0/s1
InChIKeyVTOCQVMWDBKJAA-HNNXBMFYSA-N
MW397.38 g/mol
LogP2.20
Rot. Bonds8

About (2S)-3-(3-fluorosulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-3-(3-fluorosulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 167716928) has the molecular formula C17H16FNO7S and a molecular weight of 397.38 g/mol. Its IUPAC name is (2S)-3-(3-fluorosulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3-fluorosulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID167716928
Molecular FormulaC17H16FNO7S
Molecular Weight397.38 g/mol
Exact Mass397.06
IUPAC Name(2S)-3-(3-fluorosulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cc1cccc(OS(=O)(=O)F)c1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C17H16FNO7S/c18-27(23,24)26-14-8-4-7-13(9-14)10-15(16(20)21)19-17(22)25-11-12-5-2-1-3-6-12/h1-9,15H,10-11H2,(H,19,22)(H,20,21)/t15-/m0/s1
InChIKeyVTOCQVMWDBKJAA-HNNXBMFYSA-N
XLogP2.20
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 14770714
3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309203
3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3288957
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
(2S)-3-(4-ethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10736143
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylsulfonyloxyphenyl)propanoic acid
CID 87297890
(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18638341
(2S)-3-(3-amino-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 68910907
(2R)-3-(2,3-dihydro-1H-inden-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 167714561
(2R)-2-(phenylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
CID 91872585

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-fluorosulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-(3-fluorosulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid (CID 167716928) is (2S)-3-(3-fluorosulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(3-fluorosulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-(3-fluorosulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(N[C@@H](Cc1cccc(OS(=O)(=O)F)c1)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-3-(3-fluorosulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is VTOCQVMWDBKJAA-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16FNO7S/c18-27(23,24)26-14-8-4-7-13(9-14)10-15(16(20)21)19-17(22)25-11-12-5-2-1-3-6-12/h1-9,15H,10-11H2,(H,19,22)(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-3-(3-fluorosulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
(2S)-3-(3-fluorosulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 397.38 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-fluorosulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 167716928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).