(2S)-3-(4-but-2-ynoxyphenyl)-2-(hexanoylamino)propanoic acid

C19H25NO4 — CID 164615332

IUPAC(2S)-3-(4-but-2-ynoxyphenyl)-2-(hexanoylamino)propanoic acid
SMILESCC#CCOc1ccc(C[C@H](NC(=O)CCCCC)C(=O)O)cc1
InChIInChI=1S/C19H25NO4/c1-3-5-7-8-18(21)20-17(19(22)23)14-15-9-11-16(12-10-15)24-13-6-4-2/h9-12,17H,3,5,7-8,13-14H2,1-2H3,(H,20,21)(H,22,23)/t17-/m0/s1
InChIKeyQYEQTSZQCUMIJO-KRWDZBQOSA-N
MW331.41 g/mol
LogP2.78
Rot. Bonds10

About (2S)-3-(4-but-2-ynoxyphenyl)-2-(hexanoylamino)propanoic acid

(2S)-3-(4-but-2-ynoxyphenyl)-2-(hexanoylamino)propanoic acid (PubChem CID 164615332) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (2S)-3-(4-but-2-ynoxyphenyl)-2-(hexanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-but-2-ynoxyphenyl)-2-(hexanoylamino)propanoic acid
PubChem CID164615332
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(2S)-3-(4-but-2-ynoxyphenyl)-2-(hexanoylamino)propanoic acid
SMILESCC#CCOc1ccc(C[C@H](NC(=O)CCCCC)C(=O)O)cc1
InChIInChI=1S/C19H25NO4/c1-3-5-7-8-18(21)20-17(19(22)23)14-15-9-11-16(12-10-15)24-13-6-4-2/h9-12,17H,3,5,7-8,13-14H2,1-2H3,(H,20,21)(H,22,23)/t17-/m0/s1
InChIKeyQYEQTSZQCUMIJO-KRWDZBQOSA-N
XLogP2.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-but-2-ynoxyphenyl)-2-(hexanoylamino)propanoic acid?
The IUPAC name of (2S)-3-(4-but-2-ynoxyphenyl)-2-(hexanoylamino)propanoic acid (CID 164615332) is (2S)-3-(4-but-2-ynoxyphenyl)-2-(hexanoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(4-but-2-ynoxyphenyl)-2-(hexanoylamino)propanoic acid?
The canonical SMILES for (2S)-3-(4-but-2-ynoxyphenyl)-2-(hexanoylamino)propanoic acid is CC#CCOc1ccc(C[C@H](NC(=O)CCCCC)C(=O)O)cc1.
What is the InChIKey of (2S)-3-(4-but-2-ynoxyphenyl)-2-(hexanoylamino)propanoic acid?
The InChIKey is QYEQTSZQCUMIJO-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25NO4/c1-3-5-7-8-18(21)20-17(19(22)23)14-15-9-11-16(12-10-15)24-13-6-4-2/h9-12,17H,3,5,7-8,13-14H2,1-2H3,(H,20,21)(H,22,23)/t17-/m0/s1.
What are the key properties of (2S)-3-(4-but-2-ynoxyphenyl)-2-(hexanoylamino)propanoic acid?
(2S)-3-(4-but-2-ynoxyphenyl)-2-(hexanoylamino)propanoic acid has a molecular weight of 331.41 g/mol, XLogP of 2.78, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-but-2-ynoxyphenyl)-2-(hexanoylamino)propanoic acid is sourced from PubChem (CID 164615332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).