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

C26H34N2O5 — CID 10343956

IUPAC(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C26H34N2O5/c29-25(30)24(28-26(31)33-19-22-7-2-1-3-8-22)18-21-9-11-23(12-10-21)32-17-5-4-6-20-13-15-27-16-14-20/h1-3,7-12,20,24,27H,4-6,13-19H2,(H,28,31)(H,29,30)/t24-/m0/s1
InChIKeyPCSTYAWFKNTZEG-DEOSSOPVSA-N
MW454.57 g/mol
LogP4.16
Rot. Bonds12

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

(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid (PubChem CID 10343956) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
PubChem CID10343956
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Name(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C26H34N2O5/c29-25(30)24(28-26(31)33-19-22-7-2-1-3-8-22)18-21-9-11-23(12-10-21)32-17-5-4-6-20-13-15-27-16-14-20/h1-3,7-12,20,24,27H,4-6,13-19H2,(H,28,31)(H,29,30)/t24-/m0/s1
InChIKeyPCSTYAWFKNTZEG-DEOSSOPVSA-N
XLogP4.16
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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N-[(2s,3r)-3-Amino-2-Hydroxy-4-(4-Methoxyphenyl)butanoyl]-L-Leucine
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CID 23644581
N-{(2s,3r)-3-Amino-4-[4-(Benzyloxy)phenyl]-2-Hydroxybutanoyl}-L-Leucine
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(R)-1-{4-[2-(4-Benzyloxy-phenyl)-acetyl]-piperazine-1-carbonyl}-4-oxo-3-piperidin-4-ylmethyl-azetidine-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid (CID 10343956) is (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The InChIKey is PCSTYAWFKNTZEG-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H34N2O5/c29-25(30)24(28-26(31)33-19-22-7-2-1-3-8-22)18-21-9-11-23(12-10-21)32-17-5-4-6-20-13-15-27-16-14-20/h1-3,7-12,20,24,27H,4-6,13-19H2,(H,28,31)(H,29,30)/t24-/m0/s1.
What are the key properties of (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid has a molecular weight of 454.57 g/mol, XLogP of 4.16, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid is sourced from PubChem (CID 10343956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).