(2S)-2-[[3-(3-methylbut-2-enoxy)benzoyl]amino]propanoic acid

C15H19NO4 — CID 119238437

IUPAC(2S)-2-[[3-(3-methylbut-2-enoxy)benzoyl]amino]propanoic acid
SMILESCC(C)=CCOc1cccc(C(=O)N[C@@H](C)C(=O)O)c1
InChIInChI=1S/C15H19NO4/c1-10(2)7-8-20-13-6-4-5-12(9-13)14(17)16-11(3)15(18)19/h4-7,9,11H,8H2,1-3H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyLYMYLAFZOLFQJV-NSHDSACASA-N
MW277.32 g/mol
LogP2.23
Rot. Bonds6

About (2S)-2-[[3-(3-methylbut-2-enoxy)benzoyl]amino]propanoic acid

(2S)-2-[[3-(3-methylbut-2-enoxy)benzoyl]amino]propanoic acid (PubChem CID 119238437) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (2S)-2-[[3-(3-methylbut-2-enoxy)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(3-methylbut-2-enoxy)benzoyl]amino]propanoic acid
PubChem CID119238437
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(2S)-2-[[3-(3-methylbut-2-enoxy)benzoyl]amino]propanoic acid
SMILESCC(C)=CCOc1cccc(C(=O)N[C@@H](C)C(=O)O)c1
InChIInChI=1S/C15H19NO4/c1-10(2)7-8-20-13-6-4-5-12(9-13)14(17)16-11(3)15(18)19/h4-7,9,11H,8H2,1-3H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyLYMYLAFZOLFQJV-NSHDSACASA-N
XLogP2.23
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.23
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

N-methyl-3-(3-methylbut-2-enoxy)benzamide
CID 86992210
(2S)-2-[(3-methoxybenzoyl)amino]propanoic acid
CID 42254442
2-[methyl-[3-(3-methylbut-2-enoxy)benzoyl]amino]propanoic acid
CID 119209407
(2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571628
(2S)-2-[[3-[[3-[[(1S)-1-carboxyethyl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoic acid
CID 102421825
(2S)-2-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 120525960
N-(3-oxobutan-2-yl)-3-propoxybenzamide
CID 64996689
(2R)-2-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 120526943
N-[2-[(1S)-1-hydroxy-2-methylpropyl]phenyl]-3-(3-methylbut-2-enoxy)benzamide
CID 97251410
N-(4-hydroxycyclohexyl)-3-(3-methylbut-2-enoxy)benzamide
CID 111462854
2-[4-(3-acetylphenoxy)butanoylamino]propanoic acid
CID 119225405
methyl 4-[[1-[3-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]amino]benzoate
CID 132504518

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(3-methylbut-2-enoxy)benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[3-(3-methylbut-2-enoxy)benzoyl]amino]propanoic acid (CID 119238437) is (2S)-2-[[3-(3-methylbut-2-enoxy)benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[3-(3-methylbut-2-enoxy)benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[3-(3-methylbut-2-enoxy)benzoyl]amino]propanoic acid is CC(C)=CCOc1cccc(C(=O)N[C@@H](C)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[3-(3-methylbut-2-enoxy)benzoyl]amino]propanoic acid?
The InChIKey is LYMYLAFZOLFQJV-NSHDSACASA-N. The full InChI is InChI=1S/C15H19NO4/c1-10(2)7-8-20-13-6-4-5-12(9-13)14(17)16-11(3)15(18)19/h4-7,9,11H,8H2,1-3H3,(H,16,17)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[[3-(3-methylbut-2-enoxy)benzoyl]amino]propanoic acid?
(2S)-2-[[3-(3-methylbut-2-enoxy)benzoyl]amino]propanoic acid has a molecular weight of 277.32 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(3-methylbut-2-enoxy)benzoyl]amino]propanoic acid is sourced from PubChem (CID 119238437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).