2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetic acid

C16H19F3N2O5 — CID 123888731

IUPAC2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetic acid
SMILESCC(C)CC(OC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C16H19F3N2O5/c1-9(2)7-12(14(24)20-8-13(22)23)26-15(25)21-11-5-3-10(4-6-11)16(17,18)19/h3-6,9,12H,7-8H2,1-2H3,(H,20,24)(H,21,25)(H,22,23)
InChIKeyGYBQQXUCXPLSHJ-UHFFFAOYSA-N
MW376.33 g/mol
LogP2.87
Rot. Bonds7

About 2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetic acid

2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetic acid (PubChem CID 123888731) has the molecular formula C16H19F3N2O5 and a molecular weight of 376.33 g/mol. Its IUPAC name is 2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetic acid
PubChem CID123888731
Molecular FormulaC16H19F3N2O5
Molecular Weight376.33 g/mol
Exact Mass376.12
IUPAC Name2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetic acid
SMILESCC(C)CC(OC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C16H19F3N2O5/c1-9(2)7-12(14(24)20-8-13(22)23)26-15(25)21-11-5-3-10(4-6-11)16(17,18)19/h3-6,9,12H,7-8H2,1-2H3,(H,20,24)(H,21,25)(H,22,23)
InChIKeyGYBQQXUCXPLSHJ-UHFFFAOYSA-N
XLogP2.87
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[4-methyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)pentan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate
CID 122529648
2-[ethyl-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetic acid
CID 118096987
tert-butyl 2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]acetate
CID 78098380
(2R)-2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 94685800
2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 51108589
(2S)-2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 94685798
(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid
CID 71569670
(2S,3S)-2-amino-3-methyl-N-[4-(trifluoromethyl)phenyl]pentanamide
CID 42313687
4-methyl-N-propyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanamide
CID 135314709
4-methyl-2-[4-(trifluoromethyl)phenoxy]pentanoic acid
CID 114282426
2-ethyl-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]butanamide
CID 112999463
N-(2-methylpropyl)-N'-[4-(trifluoromethyl)phenyl]propanediamide
CID 108941680

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetic acid?
The IUPAC name of 2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetic acid (CID 123888731) is 2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetic acid is CC(C)CC(OC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetic acid?
The InChIKey is GYBQQXUCXPLSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O5/c1-9(2)7-12(14(24)20-8-13(22)23)26-15(25)21-11-5-3-10(4-6-11)16(17,18)19/h3-6,9,12H,7-8H2,1-2H3,(H,20,24)(H,21,25)(H,22,23).
What are the key properties of 2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetic acid?
2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetic acid has a molecular weight of 376.33 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetic acid is sourced from PubChem (CID 123888731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).