(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid

C16H20F3NO4 — CID 59367201

IUPAC(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESCN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C16H20F3NO4/c1-15(2,3)24-14(23)20(4)12(13(21)22)9-10-5-7-11(8-6-10)16(17,18)19/h5-8,12H,9H2,1-4H3,(H,21,22)/t12-/m0/s1
InChIKeyZLRORULNBCXTRC-LBPRGKRZSA-N
MW347.33 g/mol
LogP3.57
Rot. Bonds4

About (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid

(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 59367201) has the molecular formula C16H20F3NO4 and a molecular weight of 347.33 g/mol. Its IUPAC name is (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID59367201
Molecular FormulaC16H20F3NO4
Molecular Weight347.33 g/mol
Exact Mass347.13
IUPAC Name(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESCN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C16H20F3NO4/c1-15(2,3)24-14(23)20(4)12(13(21)22)9-10-5-7-11(8-6-10)16(17,18)19/h5-8,12H,9H2,1-4H3,(H,21,22)/t12-/m0/s1
InChIKeyZLRORULNBCXTRC-LBPRGKRZSA-N
XLogP3.57
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid (CID 59367201) is (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid is CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is ZLRORULNBCXTRC-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20F3NO4/c1-15(2,3)24-14(23)20(4)12(13(21)22)9-10-5-7-11(8-6-10)16(17,18)19/h5-8,12H,9H2,1-4H3,(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 347.33 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 59367201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).