methyl (5S)-5-amino-6-(4-but-2-ynoxyphenyl)-4-oxohexanoate

C17H21NO4 — CID 159617986

IUPACmethyl (5S)-5-amino-6-(4-but-2-ynoxyphenyl)-4-oxohexanoate
SMILESCC#CCOc1ccc(C[C@H](N)C(=O)CCC(=O)OC)cc1
InChIInChI=1S/C17H21NO4/c1-3-4-11-22-14-7-5-13(6-8-14)12-15(18)16(19)9-10-17(20)21-2/h5-8,15H,9-12,18H2,1-2H3/t15-/m0/s1
InChIKeyLQBRWNKMWIRHQO-HNNXBMFYSA-N
MW303.36 g/mol
LogP1.48
Rot. Bonds8

About methyl (5S)-5-amino-6-(4-but-2-ynoxyphenyl)-4-oxohexanoate

methyl (5S)-5-amino-6-(4-but-2-ynoxyphenyl)-4-oxohexanoate (PubChem CID 159617986) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is methyl (5S)-5-amino-6-(4-but-2-ynoxyphenyl)-4-oxohexanoate.

Molecular Properties

Compound Namemethyl (5S)-5-amino-6-(4-but-2-ynoxyphenyl)-4-oxohexanoate
PubChem CID159617986
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namemethyl (5S)-5-amino-6-(4-but-2-ynoxyphenyl)-4-oxohexanoate
SMILESCC#CCOc1ccc(C[C@H](N)C(=O)CCC(=O)OC)cc1
InChIInChI=1S/C17H21NO4/c1-3-4-11-22-14-7-5-13(6-8-14)12-15(18)16(19)9-10-17(20)21-2/h5-8,15H,9-12,18H2,1-2H3/t15-/m0/s1
InChIKeyLQBRWNKMWIRHQO-HNNXBMFYSA-N
XLogP1.48
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
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-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-[[(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-(2-oxopropoxy)phenyl]propanoate
CID 143703835
dimethyl (2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]pentanedioate
CID 25188721
methyl 3-[4-(2-hydroxypropyl)phenoxy]propanoate
CID 113323144

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-5-amino-6-(4-but-2-ynoxyphenyl)-4-oxohexanoate?
The IUPAC name of methyl (5S)-5-amino-6-(4-but-2-ynoxyphenyl)-4-oxohexanoate (CID 159617986) is methyl (5S)-5-amino-6-(4-but-2-ynoxyphenyl)-4-oxohexanoate.
What is the SMILES notation for methyl (5S)-5-amino-6-(4-but-2-ynoxyphenyl)-4-oxohexanoate?
The canonical SMILES for methyl (5S)-5-amino-6-(4-but-2-ynoxyphenyl)-4-oxohexanoate is CC#CCOc1ccc(C[C@H](N)C(=O)CCC(=O)OC)cc1.
What is the InChIKey of methyl (5S)-5-amino-6-(4-but-2-ynoxyphenyl)-4-oxohexanoate?
The InChIKey is LQBRWNKMWIRHQO-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-3-4-11-22-14-7-5-13(6-8-14)12-15(18)16(19)9-10-17(20)21-2/h5-8,15H,9-12,18H2,1-2H3/t15-/m0/s1.
What are the key properties of methyl (5S)-5-amino-6-(4-but-2-ynoxyphenyl)-4-oxohexanoate?
methyl (5S)-5-amino-6-(4-but-2-ynoxyphenyl)-4-oxohexanoate has a molecular weight of 303.36 g/mol, XLogP of 1.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-5-amino-6-(4-but-2-ynoxyphenyl)-4-oxohexanoate is sourced from PubChem (CID 159617986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).