(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid

C16H20F3NO4S — CID 70159348

IUPAC(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid
SMILESC[C@H](SCc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H20F3NO4S/c1-9(13(21)22)25-8-10-7-11(16(17,18)19)5-6-12(10)20-14(23)24-15(2,3)4/h5-7,9H,8H2,1-4H3,(H,20,23)(H,21,22)/t9-/m0/s1
InChIKeyODGFICWQPYDMSF-VIFPVBQESA-N
MW379.40 g/mol
LogP4.76
Rot. Bonds5

About (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid

(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid (PubChem CID 70159348) has the molecular formula C16H20F3NO4S and a molecular weight of 379.40 g/mol. Its IUPAC name is (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid
PubChem CID70159348
Molecular FormulaC16H20F3NO4S
Molecular Weight379.40 g/mol
Exact Mass379.11
IUPAC Name(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid
SMILESC[C@H](SCc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H20F3NO4S/c1-9(13(21)22)25-8-10-7-11(16(17,18)19)5-6-12(10)20-14(23)24-15(2,3)4/h5-7,9H,8H2,1-4H3,(H,20,23)(H,21,22)/t9-/m0/s1
InChIKeyODGFICWQPYDMSF-VIFPVBQESA-N
XLogP4.76
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid with MolForge

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Related Compounds

tert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate
CID 121016303
methyl N-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]carbamate
CID 112556113
tert-butyl N-[2-[[[2-oxo-2-(pyrrolidin-3-ylamino)ethyl]amino]methyl]-4-(trifluoromethyl)phenyl]carbamate
CID 69214843
3-[2,4-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880374
3-[2-fluoro-4-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 107303273
tert-butyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 171666541
tert-butyl N-[2-[(2-fluoro-3-hydroxyphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenyl]carbamate
CID 71084549
tert-butyl N-[2-(hydroxymethyl)-4-methylphenyl]carbamate
CID 68583241
tert-butyl N-(2-ethyl-4-hydroxyphenyl)carbamate
CID 143575571
tert-butyl N-[2-[2-fluoro-5-(trifluoromethyl)anilino]propyl]carbamate
CID 103389891
tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]carbamate
CID 56973310
(2S)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid
CID 69321109

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid (CID 70159348) is (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid is C[C@H](SCc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid?
The InChIKey is ODGFICWQPYDMSF-VIFPVBQESA-N. The full InChI is InChI=1S/C16H20F3NO4S/c1-9(13(21)22)25-8-10-7-11(16(17,18)19)5-6-12(10)20-14(23)24-15(2,3)4/h5-7,9H,8H2,1-4H3,(H,20,23)(H,21,22)/t9-/m0/s1.
What are the key properties of (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid?
(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid has a molecular weight of 379.40 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 70159348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).