3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid

C15H18F3NO4 — CID 2766034

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO4/c1-14(2,3)23-13(22)19-11(8-12(20)21)9-4-6-10(7-5-9)15(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyWJMVMQYNFZQHGW-UHFFFAOYSA-N
MW333.31 g/mol
LogP3.75
Rot. Bonds4

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid

3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 2766034) has the molecular formula C15H18F3NO4 and a molecular weight of 333.31 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID2766034
Molecular FormulaC15H18F3NO4
Molecular Weight333.31 g/mol
Exact Mass333.12
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO4/c1-14(2,3)23-13(22)19-11(8-12(20)21)9-4-6-10(7-5-9)15(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyWJMVMQYNFZQHGW-UHFFFAOYSA-N
XLogP3.75
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734583
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenyl)propanoic acid
CID 2756812
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 25417845
(3R)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7062318
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoic acid
CID 3786935
3-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10542305
4-[(1R)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetyl]amino]propyl]benzoic acid
CID 71203476
tert-butyl N-[2,3-dihydroxy-1-[4-(trifluoromethyl)phenyl]propyl]carbamate
CID 76571202
(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7010139
(3S)-3-(2,6-dimethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 115491993
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 2756774
methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118046253

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid (CID 2766034) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid is CC(C)(C)OC(=O)NC(CC(=O)O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is WJMVMQYNFZQHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO4/c1-14(2,3)23-13(22)19-11(8-12(20)21)9-4-6-10(7-5-9)15(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 333.31 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 2766034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).