(2S)-2-amino-3-(4-but-2-ynoxyphenyl)propanal;methoxymethane

C15H21NO3 — CID 144573581

IUPAC(2S)-2-amino-3-(4-but-2-ynoxyphenyl)propanal;methoxymethane
SMILESCC#CCOc1ccc(C[C@H](N)C=O)cc1.COC
InChIInChI=1S/C13H15NO2.C2H6O/c1-2-3-8-16-13-6-4-11(5-7-13)9-12(14)10-15;1-3-2/h4-7,10,12H,8-9,14H2,1H3;1-2H3/t12-;/m0./s1
InChIKeyMQZQUIXVJYUNEV-YDALLXLXSA-N
MW263.34 g/mol
LogP1.42
Rot. Bonds5

About (2S)-2-amino-3-(4-but-2-ynoxyphenyl)propanal;methoxymethane

(2S)-2-amino-3-(4-but-2-ynoxyphenyl)propanal;methoxymethane (PubChem CID 144573581) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-but-2-ynoxyphenyl)propanal;methoxymethane.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-but-2-ynoxyphenyl)propanal;methoxymethane
PubChem CID144573581
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(2S)-2-amino-3-(4-but-2-ynoxyphenyl)propanal;methoxymethane
SMILESCC#CCOc1ccc(C[C@H](N)C=O)cc1.COC
InChIInChI=1S/C13H15NO2.C2H6O/c1-2-3-8-16-13-6-4-11(5-7-13)9-12(14)10-15;1-3-2/h4-7,10,12H,8-9,14H2,1H3;1-2H3/t12-;/m0./s1
InChIKeyMQZQUIXVJYUNEV-YDALLXLXSA-N
XLogP1.42
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-3-(4-but-2-ynoxyphenyl)propanoate;hydrochloride
CID 67118244
methyl (3S)-3-amino-4-(4-but-2-ynoxyphenyl)butanoate
CID 140702267
(2-methoxy-2-oxoethyl) (2S)-2-amino-3-(4-but-2-ynoxyphenyl)propanoate
CID 90060076
2-amino-3-(4-but-2-ynoxyphenyl)-N-methylpropanamide;hydrochloride
CID 118158118
methyl (5S)-5-amino-6-(4-but-2-ynoxyphenyl)-4-oxohexanoate
CID 159617986
(2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanal
CID 118182183
2-amino-3-(4-but-2-ynoxyphenyl)-N-propoxypropanamide
CID 118157580
(1R)-1-(4-but-2-ynoxyphenyl)ethanamine
CID 63367525
(1S)-1-(4-but-2-ynoxyphenyl)propan-1-amine
CID 63367698
N-[(4-but-2-ynoxyphenyl)methyl]-2-methylpropan-1-amine
CID 55146246
N-[(4-but-2-ynoxyphenyl)methyl]propan-2-amine
CID 62312497
tert-butyl N-[(2S)-1-amino-3-(4-but-2-ynoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 118260243

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-but-2-ynoxyphenyl)propanal;methoxymethane?
The IUPAC name of (2S)-2-amino-3-(4-but-2-ynoxyphenyl)propanal;methoxymethane (CID 144573581) is (2S)-2-amino-3-(4-but-2-ynoxyphenyl)propanal;methoxymethane.
What is the SMILES notation for (2S)-2-amino-3-(4-but-2-ynoxyphenyl)propanal;methoxymethane?
The canonical SMILES for (2S)-2-amino-3-(4-but-2-ynoxyphenyl)propanal;methoxymethane is CC#CCOc1ccc(C[C@H](N)C=O)cc1.COC.
What is the InChIKey of (2S)-2-amino-3-(4-but-2-ynoxyphenyl)propanal;methoxymethane?
The InChIKey is MQZQUIXVJYUNEV-YDALLXLXSA-N. The full InChI is InChI=1S/C13H15NO2.C2H6O/c1-2-3-8-16-13-6-4-11(5-7-13)9-12(14)10-15;1-3-2/h4-7,10,12H,8-9,14H2,1H3;1-2H3/t12-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(4-but-2-ynoxyphenyl)propanal;methoxymethane?
(2S)-2-amino-3-(4-but-2-ynoxyphenyl)propanal;methoxymethane has a molecular weight of 263.34 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-but-2-ynoxyphenyl)propanal;methoxymethane is sourced from PubChem (CID 144573581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).