(2S)-3-(3-fluorosulfonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C14H18FNO6S — CID 167730953

IUPAC(2S)-3-(3-fluorosulfonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccc(S(=O)(=O)F)c1)C(=O)O
InChIInChI=1S/C14H18FNO6S/c1-14(2,3)22-13(19)16-11(12(17)18)8-9-5-4-6-10(7-9)23(15,20)21/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
InChIKeyXFLBSSXIQCDSHI-NSHDSACASA-N
MW347.36 g/mol
LogP1.87
Rot. Bonds5

About (2S)-3-(3-fluorosulfonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-(3-fluorosulfonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 167730953) has the molecular formula C14H18FNO6S and a molecular weight of 347.36 g/mol. Its IUPAC name is (2S)-3-(3-fluorosulfonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3-fluorosulfonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID167730953
Molecular FormulaC14H18FNO6S
Molecular Weight347.36 g/mol
Exact Mass347.08
IUPAC Name(2S)-3-(3-fluorosulfonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccc(S(=O)(=O)F)c1)C(=O)O
InChIInChI=1S/C14H18FNO6S/c1-14(2,3)22-13(19)16-11(12(17)18)8-9-5-4-6-10(7-9)23(15,20)21/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
InChIKeyXFLBSSXIQCDSHI-NSHDSACASA-N
XLogP1.87
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-fluorosulfonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-(3-fluorosulfonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 167730953) is (2S)-3-(3-fluorosulfonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(3-fluorosulfonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(3-fluorosulfonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1cccc(S(=O)(=O)F)c1)C(=O)O.
What is the InChIKey of (2S)-3-(3-fluorosulfonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is XFLBSSXIQCDSHI-NSHDSACASA-N. The full InChI is InChI=1S/C14H18FNO6S/c1-14(2,3)22-13(19)16-11(12(17)18)8-9-5-4-6-10(7-9)23(15,20)21/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-3-(3-fluorosulfonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-(3-fluorosulfonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 347.36 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-fluorosulfonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 167730953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).