(2-methoxy-2-oxoethyl) (2S)-2-amino-3-(4-but-2-ynoxyphenyl)propanoate

C16H19NO5 — CID 90060076

IUPAC(2-methoxy-2-oxoethyl) (2S)-2-amino-3-(4-but-2-ynoxyphenyl)propanoate
SMILESCC#CCOc1ccc(C[C@H](N)C(=O)OCC(=O)OC)cc1
InChIInChI=1S/C16H19NO5/c1-3-4-9-21-13-7-5-12(6-8-13)10-14(17)16(19)22-11-15(18)20-2/h5-8,14H,9-11,17H2,1-2H3/t14-/m0/s1
InChIKeyPYZVHUYUBHWZIG-AWEZNQCLSA-N
MW305.33 g/mol
LogP0.67
Rot. Bonds7

About (2-methoxy-2-oxoethyl) (2S)-2-amino-3-(4-but-2-ynoxyphenyl)propanoate

(2-methoxy-2-oxoethyl) (2S)-2-amino-3-(4-but-2-ynoxyphenyl)propanoate (PubChem CID 90060076) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl) (2S)-2-amino-3-(4-but-2-ynoxyphenyl)propanoate.

Molecular Properties

Compound Name(2-methoxy-2-oxoethyl) (2S)-2-amino-3-(4-but-2-ynoxyphenyl)propanoate
PubChem CID90060076
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name(2-methoxy-2-oxoethyl) (2S)-2-amino-3-(4-but-2-ynoxyphenyl)propanoate
SMILESCC#CCOc1ccc(C[C@H](N)C(=O)OCC(=O)OC)cc1
InChIInChI=1S/C16H19NO5/c1-3-4-9-21-13-7-5-12(6-8-13)10-14(17)16(19)22-11-15(18)20-2/h5-8,14H,9-11,17H2,1-2H3/t14-/m0/s1
InChIKeyPYZVHUYUBHWZIG-AWEZNQCLSA-N
XLogP0.67
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (5S)-5-amino-6-(4-but-2-ynoxyphenyl)-4-oxohexanoate
CID 159617986
methyl (3S)-3-amino-4-(4-but-2-ynoxyphenyl)butanoate
CID 140702267
2-amino-3-(4-but-2-ynoxyphenyl)-N-methylpropanamide;hydrochloride
CID 118158118
2-amino-3-(4-but-2-ynoxyphenyl)-N-propoxypropanamide
CID 118157580
(2S)-2-amino-3-(4-but-2-ynoxyphenyl)propanal;methoxymethane
CID 144573581
methyl 2-amino-3-(4-prop-2-ynoxyphenyl)propanoate
CID 61299171
methyl 2-amino-3-[4-(2-oxopropoxy)phenyl]propanoate
CID 143703835
(2-methoxy-2-oxoethyl) (2R)-2-acetamido-3-[4-(2-methoxy-2-oxoethoxy)phenyl]propanoate
CID 124560395
methyl 2-[[(2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 118263479
tert-butyl N-[(2S)-1-amino-3-(4-but-2-ynoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 118260243
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl) (2S)-2-amino-3-(4-but-2-ynoxyphenyl)propanoate?
The IUPAC name of (2-methoxy-2-oxoethyl) (2S)-2-amino-3-(4-but-2-ynoxyphenyl)propanoate (CID 90060076) is (2-methoxy-2-oxoethyl) (2S)-2-amino-3-(4-but-2-ynoxyphenyl)propanoate.
What is the SMILES notation for (2-methoxy-2-oxoethyl) (2S)-2-amino-3-(4-but-2-ynoxyphenyl)propanoate?
The canonical SMILES for (2-methoxy-2-oxoethyl) (2S)-2-amino-3-(4-but-2-ynoxyphenyl)propanoate is CC#CCOc1ccc(C[C@H](N)C(=O)OCC(=O)OC)cc1.
What is the InChIKey of (2-methoxy-2-oxoethyl) (2S)-2-amino-3-(4-but-2-ynoxyphenyl)propanoate?
The InChIKey is PYZVHUYUBHWZIG-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19NO5/c1-3-4-9-21-13-7-5-12(6-8-13)10-14(17)16(19)22-11-15(18)20-2/h5-8,14H,9-11,17H2,1-2H3/t14-/m0/s1.
What are the key properties of (2-methoxy-2-oxoethyl) (2S)-2-amino-3-(4-but-2-ynoxyphenyl)propanoate?
(2-methoxy-2-oxoethyl) (2S)-2-amino-3-(4-but-2-ynoxyphenyl)propanoate has a molecular weight of 305.33 g/mol, XLogP of 0.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxoethyl) (2S)-2-amino-3-(4-but-2-ynoxyphenyl)propanoate is sourced from PubChem (CID 90060076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).