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

C18H23F3N2O5 — CID 118096987

IUPAC2-[ethyl-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)[C@H](CC(C)C)OC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H23F3N2O5/c1-4-23(10-15(24)25)16(26)14(9-11(2)3)28-17(27)22-13-7-5-12(6-8-13)18(19,20)21/h5-8,11,14H,4,9-10H2,1-3H3,(H,22,27)(H,24,25)/t14-/m0/s1
InChIKeyFXYKAQXKKAUDMM-AWEZNQCLSA-N
MW404.39 g/mol
LogP3.60
Rot. Bonds8

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

2-[ethyl-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetic acid (PubChem CID 118096987) has the molecular formula C18H23F3N2O5 and a molecular weight of 404.39 g/mol. Its IUPAC name is 2-[ethyl-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetic acid
PubChem CID118096987
Molecular FormulaC18H23F3N2O5
Molecular Weight404.39 g/mol
Exact Mass404.16
IUPAC Name2-[ethyl-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)[C@H](CC(C)C)OC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H23F3N2O5/c1-4-23(10-15(24)25)16(26)14(9-11(2)3)28-17(27)22-13-7-5-12(6-8-13)18(19,20)21/h5-8,11,14H,4,9-10H2,1-3H3,(H,22,27)(H,24,25)/t14-/m0/s1
InChIKeyFXYKAQXKKAUDMM-AWEZNQCLSA-N
XLogP3.60
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetic acid
CID 123888731
tert-butyl 2-[[2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]-ethylamino]acetate
CID 123929810
2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]-propylamino]acetic acid
CID 123182270
[4-methyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)pentan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate
CID 122529648
1-ethyl-1-(2-hydroxypropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 51102226
2-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetic acid
CID 43318418
(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid
CID 71569670
tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]-ethylamino]acetate;tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]-propan-2-ylamino]acetate;tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]-propylamino]acetate;tert-butyl 2-[ethyl-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetate;tert-butyl 2-[methyl-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetate;[(2S)-4-methyl-1-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]-1-oxopentan-2-yl] N-(4-bromophenyl)carbamate;[(4S)-6-methyl-3-oxo-1-(1H-1,2,4-triazol-5-yl)heptan-4-yl] N-(4-bromophenyl)carbamate;[(4S)-6-methyl-3-oxo-1-(1H-1,2,4-triazol-5-yl)heptan-4-yl] N-[4-(trifluoromethyl)phenyl]carbamate
CID 161470248
(2S,3S)-2-amino-3-methyl-N-[4-(trifluoromethyl)phenyl]pentanamide
CID 42313687
(2S)-N-benzyl-N-ethyl-3-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanamide
CID 58715033
4-methyl-2-[4-(trifluoromethyl)phenoxy]pentanoic acid
CID 114282426
2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 51108589

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetic acid (CID 118096987) is 2-[ethyl-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetic acid is CCN(CC(=O)O)C(=O)[C@H](CC(C)C)OC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[ethyl-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetic acid?
The InChIKey is FXYKAQXKKAUDMM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23F3N2O5/c1-4-23(10-15(24)25)16(26)14(9-11(2)3)28-17(27)22-13-7-5-12(6-8-13)18(19,20)21/h5-8,11,14H,4,9-10H2,1-3H3,(H,22,27)(H,24,25)/t14-/m0/s1.
What are the key properties of 2-[ethyl-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetic acid?
2-[ethyl-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetic acid has a molecular weight of 404.39 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetic acid is sourced from PubChem (CID 118096987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).