[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid

C13H15F3N2O4 — CID 91315890

IUPAC[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1ccccc1)C(O)C(=O)NCC(F)(F)F
InChIInChI=1S/C13H15F3N2O4/c14-13(15,16)7-17-11(20)10(19)9(18-12(21)22)6-8-4-2-1-3-5-8/h1-5,9-10,18-19H,6-7H2,(H,17,20)(H,21,22)/t9-,10?/m0/s1
InChIKeySZJAWJBMIJUJSU-RGURZIINSA-N
MW320.27 g/mol
LogP0.90
Rot. Bonds6

About [(2S)-3-hydroxy-4-oxo-1-phenyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid

[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid (PubChem CID 91315890) has the molecular formula C13H15F3N2O4 and a molecular weight of 320.27 g/mol. Its IUPAC name is [(2S)-3-hydroxy-4-oxo-1-phenyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid
PubChem CID91315890
Molecular FormulaC13H15F3N2O4
Molecular Weight320.27 g/mol
Exact Mass320.10
IUPAC Name[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1ccccc1)C(O)C(=O)NCC(F)(F)F
InChIInChI=1S/C13H15F3N2O4/c14-13(15,16)7-17-11(20)10(19)9(18-12(21)22)6-8-4-2-1-3-5-8/h1-5,9-10,18-19H,6-7H2,(H,17,20)(H,21,22)/t9-,10?/m0/s1
InChIKeySZJAWJBMIJUJSU-RGURZIINSA-N
XLogP0.90
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-amino-2-hydroxy-4-phenyl-N-(2,2,2-trifluoroethyl)butanamide
CID 69029068
[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(propylamino)butan-2-yl]carbamic acid
CID 90717635
[(3R)-3-hydroxy-4-(methoxymethylamino)-4-oxo-1-phenylbutan-2-yl]carbamic acid
CID 70204739
[4-(carboxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 19070976
methyl 2-[[(3S)-2-hydroxy-4-phenyl-3-[(2-phenylacetyl)amino]butanoyl]amino]acetate
CID 101052198
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate
CID 51108543
[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 20638367
[(2S)-1-[[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 91129368
[(2S)-1-(dimethylamino)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid
CID 167060741
[3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]carbamic acid
CID 22593860
tert-butyl N-[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 69027551
tert-butyl N-[4-(3-chloropropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 141301552

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-4-oxo-1-phenyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid?
The IUPAC name of [(2S)-3-hydroxy-4-oxo-1-phenyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid (CID 91315890) is [(2S)-3-hydroxy-4-oxo-1-phenyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-3-hydroxy-4-oxo-1-phenyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-3-hydroxy-4-oxo-1-phenyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid is O=C(O)N[C@@H](Cc1ccccc1)C(O)C(=O)NCC(F)(F)F.
What is the InChIKey of [(2S)-3-hydroxy-4-oxo-1-phenyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid?
The InChIKey is SZJAWJBMIJUJSU-RGURZIINSA-N. The full InChI is InChI=1S/C13H15F3N2O4/c14-13(15,16)7-17-11(20)10(19)9(18-12(21)22)6-8-4-2-1-3-5-8/h1-5,9-10,18-19H,6-7H2,(H,17,20)(H,21,22)/t9-,10?/m0/s1.
What are the key properties of [(2S)-3-hydroxy-4-oxo-1-phenyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid?
[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid has a molecular weight of 320.27 g/mol, XLogP of 0.90, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-4-oxo-1-phenyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid is sourced from PubChem (CID 91315890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).