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

C14H16F3N2O4- — CID 7562583

IUPAC(2S)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)[O-]
InChIInChI=1S/C14H17F3N2O4/c1-8(2)7-11(12(20)21)19-13(22)18-9-3-5-10(6-4-9)23-14(15,16)17/h3-6,8,11H,7H2,1-2H3,(H,20,21)(H2,18,19,22)/p-1/t11-/m0/s1
InChIKeyQMAHQQUXWLZAHB-NSHDSACASA-M
MW333.29 g/mol
LogP1.87
Rot. Bonds6

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

(2S)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate (PubChem CID 7562583) has the molecular formula C14H16F3N2O4- and a molecular weight of 333.29 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate
PubChem CID7562583
Molecular FormulaC14H16F3N2O4-
Molecular Weight333.29 g/mol
Exact Mass333.11
IUPAC Name(2S)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)[O-]
InChIInChI=1S/C14H17F3N2O4/c1-8(2)7-11(12(20)21)19-13(22)18-9-3-5-10(6-4-9)23-14(15,16)17/h3-6,8,11H,7H2,1-2H3,(H,20,21)(H2,18,19,22)/p-1/t11-/m0/s1
InChIKeyQMAHQQUXWLZAHB-NSHDSACASA-M
XLogP1.87
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-ethylphenyl)carbamoylamino]-4-methylpentanoate
CID 6956369
(2R)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 51428415
1-(4-aminobutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115564848
1-(2-methylpropoxy)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115752914
tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate
CID 3720733
1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 110027288
methyl (2R,3S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate
CID 7641170
(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid
CID 71569670
N-(cyanomethyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide
CID 90863717
(2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 944908
(2S)-4-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pentanoic acid
CID 119361872
1-(1-aminopentan-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115564852

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate?
The IUPAC name of (2S)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate (CID 7562583) is (2S)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate.
What is the SMILES notation for (2S)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate?
The canonical SMILES for (2S)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate is CC(C)C[C@H](NC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)[O-].
What is the InChIKey of (2S)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate?
The InChIKey is QMAHQQUXWLZAHB-NSHDSACASA-M. The full InChI is InChI=1S/C14H17F3N2O4/c1-8(2)7-11(12(20)21)19-13(22)18-9-3-5-10(6-4-9)23-14(15,16)17/h3-6,8,11H,7H2,1-2H3,(H,20,21)(H2,18,19,22)/p-1/t11-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate?
(2S)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate has a molecular weight of 333.29 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate is sourced from PubChem (CID 7562583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).