4-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]butanoic acid

C14H17F3N2O4 — CID 122011640

IUPAC4-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]butanoic acid
SMILESC[C@H](NC(=O)NCCCC(=O)O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H17F3N2O4/c1-9(19-13(22)18-8-2-3-12(20)21)10-4-6-11(7-5-10)23-14(15,16)17/h4-7,9H,2-3,8H2,1H3,(H,20,21)(H2,18,19,22)/t9-/m0/s1
InChIKeyFWNLOBYGBNIDCE-VIFPVBQESA-N
MW334.29 g/mol
LogP2.81
Rot. Bonds7

About 4-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]butanoic acid

4-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]butanoic acid (PubChem CID 122011640) has the molecular formula C14H17F3N2O4 and a molecular weight of 334.29 g/mol. Its IUPAC name is 4-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]butanoic acid
PubChem CID122011640
Molecular FormulaC14H17F3N2O4
Molecular Weight334.29 g/mol
Exact Mass334.11
IUPAC Name4-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]butanoic acid
SMILESC[C@H](NC(=O)NCCCC(=O)O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H17F3N2O4/c1-9(19-13(22)18-8-2-3-12(20)21)10-4-6-11(7-5-10)23-14(15,16)17/h4-7,9H,2-3,8H2,1H3,(H,20,21)(H2,18,19,22)/t9-/m0/s1
InChIKeyFWNLOBYGBNIDCE-VIFPVBQESA-N
XLogP2.81
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[1-(3,4-dimethylphenyl)ethylcarbamoylamino]butanoic acid
CID 122017520
2-chloro-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 95241388
tert-butyl N-[3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]carbamate
CID 46413620
1-(1H-pyrazol-5-ylmethyl)-3-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]urea
CID 94030672
5-hydroxy-3-methyl-5-[4-(trifluoromethoxy)phenyl]pentanoic acid
CID 62941484
3-[[(1S)-1-(4-bromophenyl)ethyl]carbamoylamino]propanoic acid
CID 94221926
4-[[(1R)-1-(4-ethylphenyl)ethyl]carbamoylamino]butanamide
CID 94158544
5-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]pentanoic acid
CID 106215666
1-[(1S)-1-phenylethyl]-3-[8-[[(1S)-1-phenylethyl]carbamoylamino]octyl]urea
CID 102519107
N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]prop-2-enamide
CID 166408095
N-propan-2-yl-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]acetamide
CID 43567720
N-[1-(4-methylphenyl)ethyl]-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide
CID 55577678

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]butanoic acid (CID 122011640) is 4-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]butanoic acid is C[C@H](NC(=O)NCCCC(=O)O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]butanoic acid?
The InChIKey is FWNLOBYGBNIDCE-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17F3N2O4/c1-9(19-13(22)18-8-2-3-12(20)21)10-4-6-11(7-5-10)23-14(15,16)17/h4-7,9H,2-3,8H2,1H3,(H,20,21)(H2,18,19,22)/t9-/m0/s1.
What are the key properties of 4-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]butanoic acid?
4-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]butanoic acid has a molecular weight of 334.29 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122011640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).