methyl 2-amino-3-(4-but-2-ynoxyphenyl)propanoate;hydrochloride

C14H18ClNO3 — CID 67118244

IUPACmethyl 2-amino-3-(4-but-2-ynoxyphenyl)propanoate;hydrochloride
SMILESCC#CCOc1ccc(CC(N)C(=O)OC)cc1.Cl
InChIInChI=1S/C14H17NO3.ClH/c1-3-4-9-18-12-7-5-11(6-8-12)10-13(15)14(16)17-2;/h5-8,13H,9-10,15H2,1-2H3;1H
InChIKeyJGPOJROMDLGNDC-UHFFFAOYSA-N
MW283.76 g/mol
LogP1.55
Rot. Bonds5

About methyl 2-amino-3-(4-but-2-ynoxyphenyl)propanoate;hydrochloride

methyl 2-amino-3-(4-but-2-ynoxyphenyl)propanoate;hydrochloride (PubChem CID 67118244) has the molecular formula C14H18ClNO3 and a molecular weight of 283.76 g/mol. Its IUPAC name is methyl 2-amino-3-(4-but-2-ynoxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-amino-3-(4-but-2-ynoxyphenyl)propanoate;hydrochloride
PubChem CID67118244
Molecular FormulaC14H18ClNO3
Molecular Weight283.76 g/mol
Exact Mass283.10
IUPAC Namemethyl 2-amino-3-(4-but-2-ynoxyphenyl)propanoate;hydrochloride
SMILESCC#CCOc1ccc(CC(N)C(=O)OC)cc1.Cl
InChIInChI=1S/C14H17NO3.ClH/c1-3-4-9-18-12-7-5-11(6-8-12)10-13(15)14(16)17-2;/h5-8,13H,9-10,15H2,1-2H3;1H
InChIKeyJGPOJROMDLGNDC-UHFFFAOYSA-N
XLogP1.55
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
methyl 2-amino-3-(4-prop-2-ynoxyphenyl)propanoate
CID 61299171
methyl (3S)-3-amino-4-(4-but-2-ynoxyphenyl)butanoate
CID 140702267
2-amino-3-(4-but-2-ynoxyphenyl)-N-propoxypropanamide
CID 118157580
methyl 2-amino-3-[4-(2-oxopropoxy)phenyl]propanoate
CID 143703835
(2S)-2-amino-3-(4-but-2-ynoxyphenyl)propanal;methoxymethane
CID 144573581
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781
methyl 2-amino-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]propanoate
CID 59552371
methyl (2R)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 54763157
methyl (2R)-2-amino-3-(4-propan-2-yloxyphenyl)propanoate
CID 131251632

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(4-but-2-ynoxyphenyl)propanoate;hydrochloride?
The IUPAC name of methyl 2-amino-3-(4-but-2-ynoxyphenyl)propanoate;hydrochloride (CID 67118244) is methyl 2-amino-3-(4-but-2-ynoxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl 2-amino-3-(4-but-2-ynoxyphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl 2-amino-3-(4-but-2-ynoxyphenyl)propanoate;hydrochloride is CC#CCOc1ccc(CC(N)C(=O)OC)cc1.Cl.
What is the InChIKey of methyl 2-amino-3-(4-but-2-ynoxyphenyl)propanoate;hydrochloride?
The InChIKey is JGPOJROMDLGNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3.ClH/c1-3-4-9-18-12-7-5-11(6-8-12)10-13(15)14(16)17-2;/h5-8,13H,9-10,15H2,1-2H3;1H.
What are the key properties of methyl 2-amino-3-(4-but-2-ynoxyphenyl)propanoate;hydrochloride?
methyl 2-amino-3-(4-but-2-ynoxyphenyl)propanoate;hydrochloride has a molecular weight of 283.76 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(4-but-2-ynoxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 67118244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).