(2R)-2-[(4-prop-2-enoxybenzoyl)amino]propanoic acid

C13H15NO4 — CID 54990441

IUPAC(2R)-2-[(4-prop-2-enoxybenzoyl)amino]propanoic acid
SMILESC=CCOc1ccc(C(=O)N[C@H](C)C(=O)O)cc1
InChIInChI=1S/C13H15NO4/c1-3-8-18-11-6-4-10(5-7-11)12(15)14-9(2)13(16)17/h3-7,9H,1,8H2,2H3,(H,14,15)(H,16,17)/t9-/m1/s1
InChIKeyVSFZVDSQWJLEGN-SECBINFHSA-N
MW249.27 g/mol
LogP1.45
Rot. Bonds6

About (2R)-2-[(4-prop-2-enoxybenzoyl)amino]propanoic acid

(2R)-2-[(4-prop-2-enoxybenzoyl)amino]propanoic acid (PubChem CID 54990441) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (2R)-2-[(4-prop-2-enoxybenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-prop-2-enoxybenzoyl)amino]propanoic acid
PubChem CID54990441
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(2R)-2-[(4-prop-2-enoxybenzoyl)amino]propanoic acid
SMILESC=CCOc1ccc(C(=O)N[C@H](C)C(=O)O)cc1
InChIInChI=1S/C13H15NO4/c1-3-8-18-11-6-4-10(5-7-11)12(15)14-9(2)13(16)17/h3-7,9H,1,8H2,2H3,(H,14,15)(H,16,17)/t9-/m1/s1
InChIKeyVSFZVDSQWJLEGN-SECBINFHSA-N
XLogP1.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.45
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

(2S)-4-hydroxy-2-[(4-prop-2-enoxybenzoyl)amino]butanoic acid
CID 107822149
(2S)-2-[(4-prop-2-enoxybenzoyl)amino]pentanoic acid
CID 107564291
2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid
CID 4130949
(2R)-2-[[4-[[(1R)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571784
N-[(2R)-4-phenylbutan-2-yl]-4-prop-2-enoxybenzamide
CID 40746031
(2R)-4-amino-4-oxo-2-[(4-prop-2-enoxybenzoyl)amino]butanoic acid
CID 107821251
N'-(4-propan-2-yloxybenzoyl)-4-prop-2-enoxybenzohydrazide
CID 4952150
N-[(2S)-2-hydroxypropyl]-4-prop-2-enoxybenzamide
CID 83030992
2-methoxy-3-[(4-prop-2-enoxybenzoyl)amino]propanoic acid
CID 106107483
N-[1-(3,4-dimethylphenyl)ethyl]-4-prop-2-enoxybenzamide
CID 132650382
4-propan-2-yl-N-(4-prop-2-enoxyphenyl)benzamide
CID 17177445
N'-(4-butan-2-yloxybenzoyl)-4-prop-2-enoxybenzohydrazide
CID 17141451

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-prop-2-enoxybenzoyl)amino]propanoic acid?
The IUPAC name of (2R)-2-[(4-prop-2-enoxybenzoyl)amino]propanoic acid (CID 54990441) is (2R)-2-[(4-prop-2-enoxybenzoyl)amino]propanoic acid.
What is the SMILES notation for (2R)-2-[(4-prop-2-enoxybenzoyl)amino]propanoic acid?
The canonical SMILES for (2R)-2-[(4-prop-2-enoxybenzoyl)amino]propanoic acid is C=CCOc1ccc(C(=O)N[C@H](C)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[(4-prop-2-enoxybenzoyl)amino]propanoic acid?
The InChIKey is VSFZVDSQWJLEGN-SECBINFHSA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-8-18-11-6-4-10(5-7-11)12(15)14-9(2)13(16)17/h3-7,9H,1,8H2,2H3,(H,14,15)(H,16,17)/t9-/m1/s1.
What are the key properties of (2R)-2-[(4-prop-2-enoxybenzoyl)amino]propanoic acid?
(2R)-2-[(4-prop-2-enoxybenzoyl)amino]propanoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-prop-2-enoxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 54990441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).