(2S)-2-(3-phenylpropanoylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid

C27H36N2O4 — CID 10072571

IUPAC(2S)-2-(3-phenylpropanoylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
SMILESO=C(CCc1ccccc1)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
InChIInChI=1S/C27H36N2O4/c30-26(14-11-21-6-2-1-3-7-21)29-25(27(31)32)20-23-9-12-24(13-10-23)33-19-5-4-8-22-15-17-28-18-16-22/h1-3,6-7,9-10,12-13,22,25,28H,4-5,8,11,14-20H2,(H,29,30)(H,31,32)/t25-/m0/s1
InChIKeyBLFXKDDGAIEYJZ-VWLOTQADSA-N
MW452.60 g/mol
LogP3.98
Rot. Bonds13

About (2S)-2-(3-phenylpropanoylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid

(2S)-2-(3-phenylpropanoylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid (PubChem CID 10072571) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is (2S)-2-(3-phenylpropanoylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-phenylpropanoylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
PubChem CID10072571
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name(2S)-2-(3-phenylpropanoylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
SMILESO=C(CCc1ccccc1)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
InChIInChI=1S/C27H36N2O4/c30-26(14-11-21-6-2-1-3-7-21)29-25(27(31)32)20-23-9-12-24(13-10-23)33-19-5-4-8-22-15-17-28-18-16-22/h1-3,6-7,9-10,12-13,22,25,28H,4-5,8,11,14-20H2,(H,29,30)(H,31,32)/t25-/m0/s1
InChIKeyBLFXKDDGAIEYJZ-VWLOTQADSA-N
XLogP3.98
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-phenylpropanoylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-(3-phenylpropanoylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid (CID 10072571) is (2S)-2-(3-phenylpropanoylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(3-phenylpropanoylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(3-phenylpropanoylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid is O=C(CCc1ccccc1)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(3-phenylpropanoylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The InChIKey is BLFXKDDGAIEYJZ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H36N2O4/c30-26(14-11-21-6-2-1-3-7-21)29-25(27(31)32)20-23-9-12-24(13-10-23)33-19-5-4-8-22-15-17-28-18-16-22/h1-3,6-7,9-10,12-13,22,25,28H,4-5,8,11,14-20H2,(H,29,30)(H,31,32)/t25-/m0/s1.
What are the key properties of (2S)-2-(3-phenylpropanoylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
(2S)-2-(3-phenylpropanoylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid has a molecular weight of 452.60 g/mol, XLogP of 3.98, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-phenylpropanoylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid is sourced from PubChem (CID 10072571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).