(2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate

C13H14F3N2O3- — CID 2025588

IUPAC(2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate
SMILESCC(C)[C@H](NC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)[O-]
InChIInChI=1S/C13H15F3N2O3/c1-7(2)10(11(19)20)18-12(21)17-9-5-3-4-8(6-9)13(14,15)16/h3-7,10H,1-2H3,(H,19,20)(H2,17,18,21)/p-1/t10-/m0/s1
InChIKeyHPROVGBJNVCNMU-JTQLQIEISA-M
MW303.26 g/mol
LogP1.60
Rot. Bonds4

About (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate

(2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate (PubChem CID 2025588) has the molecular formula C13H14F3N2O3- and a molecular weight of 303.26 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate
PubChem CID2025588
Molecular FormulaC13H14F3N2O3-
Molecular Weight303.26 g/mol
Exact Mass303.10
IUPAC Name(2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate
SMILESCC(C)[C@H](NC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)[O-]
InChIInChI=1S/C13H15F3N2O3/c1-7(2)10(11(19)20)18-12(21)17-9-5-3-4-8(6-9)13(14,15)16/h3-7,10H,1-2H3,(H,19,20)(H2,17,18,21)/p-1/t10-/m0/s1
InChIKeyHPROVGBJNVCNMU-JTQLQIEISA-M
XLogP1.60
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3-acetamidophenyl)carbamoylamino]-3-methylbutanoate
CID 7582097
(2R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid
CID 78972964
(2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate
CID 2022284
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-(2-hydroxy-3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 115645016
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
(2S)-2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 22690700
1-(1-hydroxy-3-methoxypropan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 106184189
(2R)-4-methyl-2-[[(2R)-4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]pentanoic acid
CID 27209117
2-acetamido-N-[3-(trifluoromethyl)phenyl]propanamide
CID 78776683
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
2-methyl-3-sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 167244697

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate?
The IUPAC name of (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate (CID 2025588) is (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate.
What is the SMILES notation for (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate?
The canonical SMILES for (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate is CC(C)[C@H](NC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)[O-].
What is the InChIKey of (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate?
The InChIKey is HPROVGBJNVCNMU-JTQLQIEISA-M. The full InChI is InChI=1S/C13H15F3N2O3/c1-7(2)10(11(19)20)18-12(21)17-9-5-3-4-8(6-9)13(14,15)16/h3-7,10H,1-2H3,(H,19,20)(H2,17,18,21)/p-1/t10-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate?
(2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate has a molecular weight of 303.26 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate is sourced from PubChem (CID 2025588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).