methyl (2R,3S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate

C15H19F3N2O4 — CID 7641170

IUPACmethyl (2R,3S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate
SMILESCC[C@H](C)[C@@H](NC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)OC
InChIInChI=1S/C15H19F3N2O4/c1-4-9(2)12(13(21)23-3)20-14(22)19-10-5-7-11(8-6-10)24-15(16,17)18/h5-9,12H,4H2,1-3H3,(H2,19,20,22)/t9-,12+/m0/s1
InChIKeyVJQYQMOQTZLHMN-JOYOIKCWSA-N
MW348.32 g/mol
LogP3.29
Rot. Bonds6

About methyl (2R,3S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate

methyl (2R,3S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate (PubChem CID 7641170) has the molecular formula C15H19F3N2O4 and a molecular weight of 348.32 g/mol. Its IUPAC name is methyl (2R,3S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate
PubChem CID7641170
Molecular FormulaC15H19F3N2O4
Molecular Weight348.32 g/mol
Exact Mass348.13
IUPAC Namemethyl (2R,3S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate
SMILESCC[C@H](C)[C@@H](NC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)OC
InChIInChI=1S/C15H19F3N2O4/c1-4-9(2)12(13(21)23-3)20-14(22)19-10-5-7-11(8-6-10)24-15(16,17)18/h5-9,12H,4H2,1-3H3,(H2,19,20,22)/t9-,12+/m0/s1
InChIKeyVJQYQMOQTZLHMN-JOYOIKCWSA-N
XLogP3.29
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,3R)-2-[(4-methoxyphenyl)carbamoylamino]-3-methylpentanoate
CID 944653
methyl (2R,3S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylpentanoate
CID 7645627
methyl (2S,3R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanoate
CID 945899
methyl (2R,3S)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanoate
CID 7678082
2-(carbamoylamino)-3-methyl-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 3924237
1-(4-aminobutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115564848
1-(1-aminopentan-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115564852
(2S)-2-amino-3-methyl-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 61172450
(2R)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 51428415
1-(2-methylpropoxy)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115752914
N-(cyanomethyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide
CID 90863717
1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 110027288

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate?
The IUPAC name of methyl (2R,3S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate (CID 7641170) is methyl (2R,3S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate.
What is the SMILES notation for methyl (2R,3S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate?
The canonical SMILES for methyl (2R,3S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate is CC[C@H](C)[C@@H](NC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)OC.
What is the InChIKey of methyl (2R,3S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate?
The InChIKey is VJQYQMOQTZLHMN-JOYOIKCWSA-N. The full InChI is InChI=1S/C15H19F3N2O4/c1-4-9(2)12(13(21)23-3)20-14(22)19-10-5-7-11(8-6-10)24-15(16,17)18/h5-9,12H,4H2,1-3H3,(H2,19,20,22)/t9-,12+/m0/s1.
What are the key properties of methyl (2R,3S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate?
methyl (2R,3S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate has a molecular weight of 348.32 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate is sourced from PubChem (CID 7641170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).