(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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Related Compounds

(R)-N-[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 169081085
(2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-[2-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]propanoic acid
CID 163210707
N-[(1S,2R)-2-fluoro-1-(2-fluoro-5-methylphenyl)-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]-2-methylpropane-2-sulfinamide
CID 146586168
methyl 3-(tert-butylsulfinylamino)-2-fluoro-3-(4-methylphenyl)propanoate
CID 122210222
2-amino-3-(2-fluoro-5-methylphenyl)butanoic acid
CID 138535537
N-[(1R)-1-(2,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 138690058
methyl 3-(tert-butylsulfinylamino)-2-fluoro-3-phenylpropanoate
CID 122210226
methyl (3R)-3-amino-3-(2-fluoro-5-methylphenyl)-2,2-dimethylpropanoate
CID 171247724
N-[(1R)-1-(5-bromo-2-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 126531678
methyl (3S)-3-amino-3-(2-fluoro-5-methylphenyl)-2,2-dimethylpropanoate
CID 171241005
(R)-N-[(1R)-1-(2-fluorophenyl)propyl]-2-methylpropane-2-sulfinamide
CID 99646735
(2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(2-fluorophenyl)butanoic acid
CID 121334914

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).