(2S)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-3-[3-(trifluoromethyl)phenyl]propanoic acid

C16H18F3NO6 — CID 67172578

IUPAC(2S)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-3-[3-(trifluoromethyl)phenyl]propanoic acid
SMILESCC(=O)O[C@@H](C)OC(=O)NCC(Cc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C16H18F3NO6/c1-9(21)25-10(2)26-15(24)20-8-12(14(22)23)6-11-4-3-5-13(7-11)16(17,18)19/h3-5,7,10,12H,6,8H2,1-2H3,(H,20,24)(H,22,23)/t10-,12?/m1/s1
InChIKeyICOSOYFNUXQDBB-RWANSRKNSA-N
MW377.32 g/mol
LogP2.58
Rot. Bonds7

About (2S)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-3-[3-(trifluoromethyl)phenyl]propanoic acid

(2S)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-3-[3-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 67172578) has the molecular formula C16H18F3NO6 and a molecular weight of 377.32 g/mol. Its IUPAC name is (2S)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-3-[3-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-3-[3-(trifluoromethyl)phenyl]propanoic acid
PubChem CID67172578
Molecular FormulaC16H18F3NO6
Molecular Weight377.32 g/mol
Exact Mass377.11
IUPAC Name(2S)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-3-[3-(trifluoromethyl)phenyl]propanoic acid
SMILESCC(=O)O[C@@H](C)OC(=O)NCC(Cc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C16H18F3NO6/c1-9(21)25-10(2)26-15(24)20-8-12(14(22)23)6-11-4-3-5-13(7-11)16(17,18)19/h3-5,7,10,12H,6,8H2,1-2H3,(H,20,24)(H,22,23)/t10-,12?/m1/s1
InChIKeyICOSOYFNUXQDBB-RWANSRKNSA-N
XLogP2.58
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid
CID 67171883
(2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-(3-bromophenyl)propanoic acid
CID 67171014
2-[[(2,2-difluoro-2-phenylacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243190
(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
CID 70396807
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
(2S)-2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid
CID 70500671
2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid
CID 62671146
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
6-amino-2-[[3-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 104681546
acetic acid;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol
CID 23622748
[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] acetate
CID 3024373
2-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 66632722

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-3-[3-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-3-[3-(trifluoromethyl)phenyl]propanoic acid (CID 67172578) is (2S)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-3-[3-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-3-[3-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-3-[3-(trifluoromethyl)phenyl]propanoic acid is CC(=O)O[C@@H](C)OC(=O)NCC(Cc1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-3-[3-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is ICOSOYFNUXQDBB-RWANSRKNSA-N. The full InChI is InChI=1S/C16H18F3NO6/c1-9(21)25-10(2)26-15(24)20-8-12(14(22)23)6-11-4-3-5-13(7-11)16(17,18)19/h3-5,7,10,12H,6,8H2,1-2H3,(H,20,24)(H,22,23)/t10-,12?/m1/s1.
What are the key properties of (2S)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-3-[3-(trifluoromethyl)phenyl]propanoic acid?
(2S)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-3-[3-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 377.32 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-3-[3-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 67172578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).