methyl (2R)-2-(but-3-ynylamino)-3-(4-methoxyphenyl)propanoate

C15H19NO3 — CID 24938361

IUPACmethyl (2R)-2-(but-3-ynylamino)-3-(4-methoxyphenyl)propanoate
SMILESC#CCCN[C@H](Cc1ccc(OC)cc1)C(=O)OC
InChIInChI=1S/C15H19NO3/c1-4-5-10-16-14(15(17)19-3)11-12-6-8-13(18-2)9-7-12/h1,6-9,14,16H,5,10-11H2,2-3H3/t14-/m1/s1
InChIKeyNMMQYXPJZZFYBF-CQSZACIVSA-N
MW261.32 g/mol
LogP1.39
Rot. Bonds7

About methyl (2R)-2-(but-3-ynylamino)-3-(4-methoxyphenyl)propanoate

methyl (2R)-2-(but-3-ynylamino)-3-(4-methoxyphenyl)propanoate (PubChem CID 24938361) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl (2R)-2-(but-3-ynylamino)-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(but-3-ynylamino)-3-(4-methoxyphenyl)propanoate
PubChem CID24938361
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namemethyl (2R)-2-(but-3-ynylamino)-3-(4-methoxyphenyl)propanoate
SMILESC#CCCN[C@H](Cc1ccc(OC)cc1)C(=O)OC
InChIInChI=1S/C15H19NO3/c1-4-5-10-16-14(15(17)19-3)11-12-6-8-13(18-2)9-7-12/h1,6-9,14,16H,5,10-11H2,2-3H3/t14-/m1/s1
InChIKeyNMMQYXPJZZFYBF-CQSZACIVSA-N
XLogP1.39
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-3-(4-methoxyphenyl)-2-(methylamino)propanoate
CID 10889521
methyl (2S)-2-(hydroxyamino)-3-(4-methoxyphenyl)propanoate
CID 10955237
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methylamino]propanoate
CID 178183360
methyl (2R)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoate
CID 175334706
tert-butyl N-[1-(4-methoxyphenyl)-3-oxopent-4-yn-2-yl]carbamate
CID 145193446
methyl 2-hydroxy-3-(4-methoxyphenyl)propanoate
CID 523519
N-[(1S)-1-(4-methoxyphenyl)ethyl]but-3-yn-1-amine
CID 81370404
3-(4-methoxyphenyl)-2-(methylamino)propanamide
CID 19003692
methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781
methyl (2S)-2-(ethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate
CID 140972892

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(but-3-ynylamino)-3-(4-methoxyphenyl)propanoate?
The IUPAC name of methyl (2R)-2-(but-3-ynylamino)-3-(4-methoxyphenyl)propanoate (CID 24938361) is methyl (2R)-2-(but-3-ynylamino)-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl (2R)-2-(but-3-ynylamino)-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for methyl (2R)-2-(but-3-ynylamino)-3-(4-methoxyphenyl)propanoate is C#CCCN[C@H](Cc1ccc(OC)cc1)C(=O)OC.
What is the InChIKey of methyl (2R)-2-(but-3-ynylamino)-3-(4-methoxyphenyl)propanoate?
The InChIKey is NMMQYXPJZZFYBF-CQSZACIVSA-N. The full InChI is InChI=1S/C15H19NO3/c1-4-5-10-16-14(15(17)19-3)11-12-6-8-13(18-2)9-7-12/h1,6-9,14,16H,5,10-11H2,2-3H3/t14-/m1/s1.
What are the key properties of methyl (2R)-2-(but-3-ynylamino)-3-(4-methoxyphenyl)propanoate?
methyl (2R)-2-(but-3-ynylamino)-3-(4-methoxyphenyl)propanoate has a molecular weight of 261.32 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(but-3-ynylamino)-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 24938361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).