methyl (3S)-3-amino-4-(4-but-2-ynoxyphenyl)butanoate

C15H19NO3 — CID 140702267

IUPACmethyl (3S)-3-amino-4-(4-but-2-ynoxyphenyl)butanoate
SMILESCC#CCOc1ccc(C[C@H](N)CC(=O)OC)cc1
InChIInChI=1S/C15H19NO3/c1-3-4-9-19-14-7-5-12(6-8-14)10-13(16)11-15(17)18-2/h5-8,13H,9-11,16H2,1-2H3/t13-/m0/s1
InChIKeyRXUUDPHQHHBHKZ-ZDUSSCGKSA-N
MW261.32 g/mol
LogP1.52
Rot. Bonds6

About methyl (3S)-3-amino-4-(4-but-2-ynoxyphenyl)butanoate

methyl (3S)-3-amino-4-(4-but-2-ynoxyphenyl)butanoate (PubChem CID 140702267) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl (3S)-3-amino-4-(4-but-2-ynoxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-4-(4-but-2-ynoxyphenyl)butanoate
PubChem CID140702267
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namemethyl (3S)-3-amino-4-(4-but-2-ynoxyphenyl)butanoate
SMILESCC#CCOc1ccc(C[C@H](N)CC(=O)OC)cc1
InChIInChI=1S/C15H19NO3/c1-3-4-9-19-14-7-5-12(6-8-14)10-13(16)11-15(17)18-2/h5-8,13H,9-11,16H2,1-2H3/t13-/m0/s1
InChIKeyRXUUDPHQHHBHKZ-ZDUSSCGKSA-N
XLogP1.52
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-4-(4-but-2-ynoxyphenyl)butanoate?
The IUPAC name of methyl (3S)-3-amino-4-(4-but-2-ynoxyphenyl)butanoate (CID 140702267) is methyl (3S)-3-amino-4-(4-but-2-ynoxyphenyl)butanoate.
What is the SMILES notation for methyl (3S)-3-amino-4-(4-but-2-ynoxyphenyl)butanoate?
The canonical SMILES for methyl (3S)-3-amino-4-(4-but-2-ynoxyphenyl)butanoate is CC#CCOc1ccc(C[C@H](N)CC(=O)OC)cc1.
What is the InChIKey of methyl (3S)-3-amino-4-(4-but-2-ynoxyphenyl)butanoate?
The InChIKey is RXUUDPHQHHBHKZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19NO3/c1-3-4-9-19-14-7-5-12(6-8-14)10-13(16)11-15(17)18-2/h5-8,13H,9-11,16H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl (3S)-3-amino-4-(4-but-2-ynoxyphenyl)butanoate?
methyl (3S)-3-amino-4-(4-but-2-ynoxyphenyl)butanoate has a molecular weight of 261.32 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-4-(4-but-2-ynoxyphenyl)butanoate is sourced from PubChem (CID 140702267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).