(2S)-2-amino-4-[(4-ethenylphenyl)methoxy]-4-oxobutanoic acid

C13H15NO4 — CID 102125035

IUPAC(2S)-2-amino-4-[(4-ethenylphenyl)methoxy]-4-oxobutanoic acid
SMILESC=Cc1ccc(COC(=O)C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C13H15NO4/c1-2-9-3-5-10(6-4-9)8-18-12(15)7-11(14)13(16)17/h2-6,11H,1,7-8,14H2,(H,16,17)/t11-/m0/s1
InChIKeyAOMKXEQEXPMYBV-NSHDSACASA-N
MW249.27 g/mol
LogP1.17
Rot. Bonds6

About (2S)-2-amino-4-[(4-ethenylphenyl)methoxy]-4-oxobutanoic acid

(2S)-2-amino-4-[(4-ethenylphenyl)methoxy]-4-oxobutanoic acid (PubChem CID 102125035) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (2S)-2-amino-4-[(4-ethenylphenyl)methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[(4-ethenylphenyl)methoxy]-4-oxobutanoic acid
PubChem CID102125035
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(2S)-2-amino-4-[(4-ethenylphenyl)methoxy]-4-oxobutanoic acid
SMILESC=Cc1ccc(COC(=O)C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C13H15NO4/c1-2-9-3-5-10(6-4-9)8-18-12(15)7-11(14)13(16)17/h2-6,11H,1,7-8,14H2,(H,16,17)/t11-/m0/s1
InChIKeyAOMKXEQEXPMYBV-NSHDSACASA-N
XLogP1.17
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-5-[(4-ethenylphenyl)methoxy]-5-oxopentanoic acid
CID 67951060
bis[(4-ethenylphenyl)methyl] hexanedioate
CID 23558427
(4-ethenylphenyl)methyl 2-phenylacetate
CID 164760837
(4-ethenylphenyl)methyl 5-phenylpentanoate
CID 102362530
2-amino-4-oxo-4-phenylmethoxybutanoic acid;ethane;formaldehyde;2-methoxy-2-methylpropane
CID 142141424
benzyl (3R)-3-hydroxypent-4-enoate
CID 101049169
(4-ethenylphenyl)methyl 2-methylprop-2-enoate
CID 14794067
benzyl (3S)-3-hydroxypent-4-enoate
CID 141136678
1-O-benzyl 4-O-prop-2-enyl (2R)-2-aminobutanedioate
CID 11780340
bis[(4-ethenylphenyl)methyl] benzene-1,3-dicarboxylate
CID 71422704
(4-ethenylphenyl)methyl cyclopentanecarboxylate
CID 175015138
2-amino-4-oxo-4-prop-2-enoxybutanoic acid;hydrochloride
CID 71340217

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[(4-ethenylphenyl)methoxy]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-[(4-ethenylphenyl)methoxy]-4-oxobutanoic acid (CID 102125035) is (2S)-2-amino-4-[(4-ethenylphenyl)methoxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[(4-ethenylphenyl)methoxy]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-[(4-ethenylphenyl)methoxy]-4-oxobutanoic acid is C=Cc1ccc(COC(=O)C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-4-[(4-ethenylphenyl)methoxy]-4-oxobutanoic acid?
The InChIKey is AOMKXEQEXPMYBV-NSHDSACASA-N. The full InChI is InChI=1S/C13H15NO4/c1-2-9-3-5-10(6-4-9)8-18-12(15)7-11(14)13(16)17/h2-6,11H,1,7-8,14H2,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-4-[(4-ethenylphenyl)methoxy]-4-oxobutanoic acid?
(2S)-2-amino-4-[(4-ethenylphenyl)methoxy]-4-oxobutanoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[(4-ethenylphenyl)methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 102125035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).