(2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2-fluoro-3-(2-fluoro-5-methylphenyl)propanoic acid

C14H19F2NO3S — CID 153496446

IUPAC(2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2-fluoro-3-(2-fluoro-5-methylphenyl)propanoic acid
SMILESCc1ccc(F)c([C@@H](N[S@@](=O)C(C)(C)C)[C@H](F)C(=O)O)c1
InChIInChI=1S/C14H19F2NO3S/c1-8-5-6-10(15)9(7-8)12(11(16)13(18)19)17-21(20)14(2,3)4/h5-7,11-12,17H,1-4H3,(H,18,19)/t11-,12+,21-/m0/s1
InChIKeyLGAYWGVPGHBWGP-DCVWQXJKSA-N
MW319.37 g/mol
LogP2.65
Rot. Bonds5

About (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2-fluoro-3-(2-fluoro-5-methylphenyl)propanoic acid

(2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2-fluoro-3-(2-fluoro-5-methylphenyl)propanoic acid (PubChem CID 153496446) has the molecular formula C14H19F2NO3S and a molecular weight of 319.37 g/mol. Its IUPAC name is (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2-fluoro-3-(2-fluoro-5-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2-fluoro-3-(2-fluoro-5-methylphenyl)propanoic acid
PubChem CID153496446
Molecular FormulaC14H19F2NO3S
Molecular Weight319.37 g/mol
Exact Mass319.11
IUPAC Name(2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2-fluoro-3-(2-fluoro-5-methylphenyl)propanoic acid
SMILESCc1ccc(F)c([C@@H](N[S@@](=O)C(C)(C)C)[C@H](F)C(=O)O)c1
InChIInChI=1S/C14H19F2NO3S/c1-8-5-6-10(15)9(7-8)12(11(16)13(18)19)17-21(20)14(2,3)4/h5-7,11-12,17H,1-4H3,(H,18,19)/t11-,12+,21-/m0/s1
InChIKeyLGAYWGVPGHBWGP-DCVWQXJKSA-N
XLogP2.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2-fluoro-3-(2-fluoro-5-methylphenyl)propanoic acid?
The IUPAC name of (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2-fluoro-3-(2-fluoro-5-methylphenyl)propanoic acid (CID 153496446) is (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2-fluoro-3-(2-fluoro-5-methylphenyl)propanoic acid.
What is the SMILES notation for (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2-fluoro-3-(2-fluoro-5-methylphenyl)propanoic acid?
The canonical SMILES for (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2-fluoro-3-(2-fluoro-5-methylphenyl)propanoic acid is Cc1ccc(F)c([C@@H](N[S@@](=O)C(C)(C)C)[C@H](F)C(=O)O)c1.
What is the InChIKey of (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2-fluoro-3-(2-fluoro-5-methylphenyl)propanoic acid?
The InChIKey is LGAYWGVPGHBWGP-DCVWQXJKSA-N. The full InChI is InChI=1S/C14H19F2NO3S/c1-8-5-6-10(15)9(7-8)12(11(16)13(18)19)17-21(20)14(2,3)4/h5-7,11-12,17H,1-4H3,(H,18,19)/t11-,12+,21-/m0/s1.
What are the key properties of (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2-fluoro-3-(2-fluoro-5-methylphenyl)propanoic acid?
(2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2-fluoro-3-(2-fluoro-5-methylphenyl)propanoic acid has a molecular weight of 319.37 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2-fluoro-3-(2-fluoro-5-methylphenyl)propanoic acid is sourced from PubChem (CID 153496446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).