3-(3-fluorosulfonyl-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C15H20FNO7S — CID 167723993

IUPAC3-(3-fluorosulfonyl-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1S(=O)(=O)F
InChIInChI=1S/C15H20FNO7S/c1-15(2,3)24-14(20)17-10(13(18)19)7-9-5-6-11(23-4)12(8-9)25(16,21)22/h5-6,8,10H,7H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyPPEUBOJFWYMBGL-UHFFFAOYSA-N
MW377.39 g/mol
LogP1.87
Rot. Bonds6

About 3-(3-fluorosulfonyl-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(3-fluorosulfonyl-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 167723993) has the molecular formula C15H20FNO7S and a molecular weight of 377.39 g/mol. Its IUPAC name is 3-(3-fluorosulfonyl-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(3-fluorosulfonyl-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID167723993
Molecular FormulaC15H20FNO7S
Molecular Weight377.39 g/mol
Exact Mass377.09
IUPAC Name3-(3-fluorosulfonyl-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1S(=O)(=O)F
InChIInChI=1S/C15H20FNO7S/c1-15(2,3)24-14(20)17-10(13(18)19)7-9-5-6-11(23-4)12(8-9)25(16,21)22/h5-6,8,10H,7H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyPPEUBOJFWYMBGL-UHFFFAOYSA-N
XLogP1.87
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10829890
3-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103666132
(2S)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11017680
3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881557
3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880427
3-[3-(ethoxymethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881079
(2S)-3-[3,4-bis(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71494617
tert-butyl 2-amino-3-(3-fluorosulfonyl-4-methoxyphenyl)propanoate
CID 167725207
3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880973
(2R)-3-[4-(methoxymethoxy)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 174196641
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 21345421
3-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880935

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorosulfonyl-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(3-fluorosulfonyl-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 167723993) is 3-(3-fluorosulfonyl-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(3-fluorosulfonyl-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(3-fluorosulfonyl-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1S(=O)(=O)F.
What is the InChIKey of 3-(3-fluorosulfonyl-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is PPEUBOJFWYMBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO7S/c1-15(2,3)24-14(20)17-10(13(18)19)7-9-5-6-11(23-4)12(8-9)25(16,21)22/h5-6,8,10H,7H2,1-4H3,(H,17,20)(H,18,19).
What are the key properties of 3-(3-fluorosulfonyl-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(3-fluorosulfonyl-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 377.39 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorosulfonyl-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 167723993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).