(3S)-3-(4-propan-2-ylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate

C14H15F3NO3- — CID 7009520

IUPAC(3S)-3-(4-propan-2-ylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCC(C)c1ccc([C@H](CC(=O)[O-])NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO3/c1-8(2)9-3-5-10(6-4-9)11(7-12(19)20)18-13(21)14(15,16)17/h3-6,8,11H,7H2,1-2H3,(H,18,21)(H,19,20)/p-1/t11-/m0/s1
InChIKeyUSXCOSPARFHTLV-NSHDSACASA-M
MW302.27 g/mol
LogP1.67
Rot. Bonds5

About (3S)-3-(4-propan-2-ylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate

(3S)-3-(4-propan-2-ylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 7009520) has the molecular formula C14H15F3NO3- and a molecular weight of 302.27 g/mol. Its IUPAC name is (3S)-3-(4-propan-2-ylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Name(3S)-3-(4-propan-2-ylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID7009520
Molecular FormulaC14H15F3NO3-
Molecular Weight302.27 g/mol
Exact Mass302.10
IUPAC Name(3S)-3-(4-propan-2-ylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCC(C)c1ccc([C@H](CC(=O)[O-])NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO3/c1-8(2)9-3-5-10(6-4-9)11(7-12(19)20)18-13(21)14(15,16)17/h3-6,8,11H,7H2,1-2H3,(H,18,21)(H,19,20)/p-1/t11-/m0/s1
InChIKeyUSXCOSPARFHTLV-NSHDSACASA-M
XLogP1.67
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-3-(4-propan-2-ylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate with MolForge

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Related Compounds

(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoate
CID 7062319
(3R)-3-(4-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 7084661
(3R)-3-(3-chloropropanoylamino)-3-(4-propan-2-ylphenyl)propanoate
CID 7096784
(3S)-3-(4-chlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 7014996
3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 2766043
2,2,2-trifluoro-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 15653812
2,2,2-trifluoro-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 62733543
(3S)-3-acetamido-3-phenylpropanoate
CID 6935995
3-(1,3-benzodioxol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 2768186
3-(3-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 3730733
(3S)-3-(4-tert-butylphenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 7300065
(3R)-3-(4-chlorophenyl)-3-[(4-methylbenzoyl)amino]propanoate
CID 7310731

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-propan-2-ylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of (3S)-3-(4-propan-2-ylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 7009520) is (3S)-3-(4-propan-2-ylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for (3S)-3-(4-propan-2-ylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for (3S)-3-(4-propan-2-ylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate is CC(C)c1ccc([C@H](CC(=O)[O-])NC(=O)C(F)(F)F)cc1.
What is the InChIKey of (3S)-3-(4-propan-2-ylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is USXCOSPARFHTLV-NSHDSACASA-M. The full InChI is InChI=1S/C14H16F3NO3/c1-8(2)9-3-5-10(6-4-9)11(7-12(19)20)18-13(21)14(15,16)17/h3-6,8,11H,7H2,1-2H3,(H,18,21)(H,19,20)/p-1/t11-/m0/s1.
What are the key properties of (3S)-3-(4-propan-2-ylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate?
(3S)-3-(4-propan-2-ylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 302.27 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-propan-2-ylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 7009520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).