(2S)-2-hydroxy-3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid

C11H11F3N2O5 — CID 107838256

IUPAC(2S)-2-hydroxy-3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
SMILESO=C(NC[C@H](O)C(=O)O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C11H11F3N2O5/c12-11(13,14)21-7-3-1-2-6(4-7)16-10(20)15-5-8(17)9(18)19/h1-4,8,17H,5H2,(H,18,19)(H2,15,16,20)/t8-/m0/s1
InChIKeyDSHMLVBPDSEREZ-QMMMGPOBSA-N
MW308.21 g/mol
LogP1.15
Rot. Bonds5

About (2S)-2-hydroxy-3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid

(2S)-2-hydroxy-3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid (PubChem CID 107838256) has the molecular formula C11H11F3N2O5 and a molecular weight of 308.21 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
PubChem CID107838256
Molecular FormulaC11H11F3N2O5
Molecular Weight308.21 g/mol
Exact Mass308.06
IUPAC Name(2S)-2-hydroxy-3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
SMILESO=C(NC[C@H](O)C(=O)O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C11H11F3N2O5/c12-11(13,14)21-7-3-1-2-6(4-7)16-10(20)15-5-8(17)9(18)19/h1-4,8,17H,5H2,(H,18,19)(H2,15,16,20)/t8-/m0/s1
InChIKeyDSHMLVBPDSEREZ-QMMMGPOBSA-N
XLogP1.15
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-3-[3-(trifluoromethoxy)phenyl]urea
CID 58817774
1-[2-(furan-2-yl)-2-hydroxyethyl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 110891153
1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 47033484
1-(3-methylbutyl)-3-[3-(trifluoromethoxy)phenyl]urea
CID 47201851
2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 62489908
1-[(2R)-1-hydroxypropan-2-yl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 94818397
2-chloro-N-[[3-(trifluoromethoxy)phenyl]carbamoyl]propanamide
CID 43328961
methyl 6-[[3-(trifluoromethoxy)phenyl]carbamoylamino]hexanoate
CID 87007664
2,2-dimethyl-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 60725225
(2R)-2-amino-4,4,4-trifluoro-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 135386298
5-oxo-5-[3-(trifluoromethoxy)anilino]pentanoic acid
CID 43420046
2-(benzylcarbamoylamino)-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 38260097

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid (CID 107838256) is (2S)-2-hydroxy-3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid is O=C(NC[C@H](O)C(=O)O)Nc1cccc(OC(F)(F)F)c1.
What is the InChIKey of (2S)-2-hydroxy-3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid?
The InChIKey is DSHMLVBPDSEREZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11F3N2O5/c12-11(13,14)21-7-3-1-2-6(4-7)16-10(20)15-5-8(17)9(18)19/h1-4,8,17H,5H2,(H,18,19)(H2,15,16,20)/t8-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid?
(2S)-2-hydroxy-3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid has a molecular weight of 308.21 g/mol, XLogP of 1.15, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 107838256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).