methyl (2S)-3-(4-but-2-ynoxyphenyl)-2-(hexanoylamino)propanoate

C20H27NO4 — CID 164615709

IUPACmethyl (2S)-3-(4-but-2-ynoxyphenyl)-2-(hexanoylamino)propanoate
SMILESCC#CCOc1ccc(C[C@H](NC(=O)CCCCC)C(=O)OC)cc1
InChIInChI=1S/C20H27NO4/c1-4-6-8-9-19(22)21-18(20(23)24-3)15-16-10-12-17(13-11-16)25-14-7-5-2/h10-13,18H,4,6,8-9,14-15H2,1-3H3,(H,21,22)/t18-/m0/s1
InChIKeyLNYVJCQWSVAXHA-SFHVURJKSA-N
MW345.44 g/mol
LogP2.87
Rot. Bonds10

About methyl (2S)-3-(4-but-2-ynoxyphenyl)-2-(hexanoylamino)propanoate

methyl (2S)-3-(4-but-2-ynoxyphenyl)-2-(hexanoylamino)propanoate (PubChem CID 164615709) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is methyl (2S)-3-(4-but-2-ynoxyphenyl)-2-(hexanoylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-but-2-ynoxyphenyl)-2-(hexanoylamino)propanoate
PubChem CID164615709
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Namemethyl (2S)-3-(4-but-2-ynoxyphenyl)-2-(hexanoylamino)propanoate
SMILESCC#CCOc1ccc(C[C@H](NC(=O)CCCCC)C(=O)OC)cc1
InChIInChI=1S/C20H27NO4/c1-4-6-8-9-19(22)21-18(20(23)24-3)15-16-10-12-17(13-11-16)25-14-7-5-2/h10-13,18H,4,6,8-9,14-15H2,1-3H3,(H,21,22)/t18-/m0/s1
InChIKeyLNYVJCQWSVAXHA-SFHVURJKSA-N
XLogP2.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.87
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

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CID 104769
Esmolol
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Coibamide A
CID 24881184

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-but-2-ynoxyphenyl)-2-(hexanoylamino)propanoate?
The IUPAC name of methyl (2S)-3-(4-but-2-ynoxyphenyl)-2-(hexanoylamino)propanoate (CID 164615709) is methyl (2S)-3-(4-but-2-ynoxyphenyl)-2-(hexanoylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(4-but-2-ynoxyphenyl)-2-(hexanoylamino)propanoate?
The canonical SMILES for methyl (2S)-3-(4-but-2-ynoxyphenyl)-2-(hexanoylamino)propanoate is CC#CCOc1ccc(C[C@H](NC(=O)CCCCC)C(=O)OC)cc1.
What is the InChIKey of methyl (2S)-3-(4-but-2-ynoxyphenyl)-2-(hexanoylamino)propanoate?
The InChIKey is LNYVJCQWSVAXHA-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27NO4/c1-4-6-8-9-19(22)21-18(20(23)24-3)15-16-10-12-17(13-11-16)25-14-7-5-2/h10-13,18H,4,6,8-9,14-15H2,1-3H3,(H,21,22)/t18-/m0/s1.
What are the key properties of methyl (2S)-3-(4-but-2-ynoxyphenyl)-2-(hexanoylamino)propanoate?
methyl (2S)-3-(4-but-2-ynoxyphenyl)-2-(hexanoylamino)propanoate has a molecular weight of 345.44 g/mol, XLogP of 2.87, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-but-2-ynoxyphenyl)-2-(hexanoylamino)propanoate is sourced from PubChem (CID 164615709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).