(2S)-2-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid

C14H14F3NO4 — CID 119237973

IUPAC(2S)-2-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid
SMILESC=CCOc1ccc(C(F)(F)F)cc1C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C14H14F3NO4/c1-3-6-22-11-5-4-9(14(15,16)17)7-10(11)12(19)18-8(2)13(20)21/h3-5,7-8H,1,6H2,2H3,(H,18,19)(H,20,21)/t8-/m0/s1
InChIKeyKXAJEIWKKZAYBT-QMMMGPOBSA-N
MW317.26 g/mol
LogP2.47
Rot. Bonds6

About (2S)-2-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid

(2S)-2-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid (PubChem CID 119237973) has the molecular formula C14H14F3NO4 and a molecular weight of 317.26 g/mol. Its IUPAC name is (2S)-2-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid
PubChem CID119237973
Molecular FormulaC14H14F3NO4
Molecular Weight317.26 g/mol
Exact Mass317.09
IUPAC Name(2S)-2-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid
SMILESC=CCOc1ccc(C(F)(F)F)cc1C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C14H14F3NO4/c1-3-6-22-11-5-4-9(14(15,16)17)7-10(11)12(19)18-8(2)13(20)21/h3-5,7-8H,1,6H2,2H3,(H,18,19)(H,20,21)/t8-/m0/s1
InChIKeyKXAJEIWKKZAYBT-QMMMGPOBSA-N
XLogP2.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 119236787
(2R)-2-[(4-prop-2-enoxybenzoyl)amino]propanoic acid
CID 54990441
N-(2-methylpiperidin-3-yl)-2-prop-2-enoxy-5-(trifluoromethyl)benzamide
CID 120577557
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-prop-2-enoxy-5-(trifluoromethyl)benzamide
CID 120944774
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-prop-2-enoxy-5-(trifluoromethyl)benzamide;hydrochloride
CID 120944773
N-piperidin-3-yl-2-prop-2-enoxy-5-(trifluoromethyl)benzamide;hydrochloride
CID 119426047
2-[4-[[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]methyl]triazol-1-yl]acetic acid
CID 120699011
(2S)-3-methyl-2-[(2-prop-2-enoxybenzoyl)amino]pentanoic acid
CID 61172917
[1-oxo-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamic acid
CID 155059150
2-[[2-(2-prop-2-enoxyphenoxy)acetyl]amino]propanoic acid
CID 82043574
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-prop-2-enoxy-3-(trifluoromethyl)benzamide
CID 58342683
N-(4-hydroxybutan-2-yl)-2-prop-2-enoxybenzamide
CID 113278524

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid (CID 119237973) is (2S)-2-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid is C=CCOc1ccc(C(F)(F)F)cc1C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid?
The InChIKey is KXAJEIWKKZAYBT-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H14F3NO4/c1-3-6-22-11-5-4-9(14(15,16)17)7-10(11)12(19)18-8(2)13(20)21/h3-5,7-8H,1,6H2,2H3,(H,18,19)(H,20,21)/t8-/m0/s1.
What are the key properties of (2S)-2-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid?
(2S)-2-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid has a molecular weight of 317.26 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 119237973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).