(2S)-2-phenyl-3-(13-pyridin-3-yltridecylamino)propanoic acid

C27H40N2O2 — CID 24816376

IUPAC(2S)-2-phenyl-3-(13-pyridin-3-yltridecylamino)propanoic acid
SMILESO=C(O)[C@H](CNCCCCCCCCCCCCCc1cccnc1)c1ccccc1
InChIInChI=1S/C27H40N2O2/c30-27(31)26(25-18-12-10-13-19-25)23-29-20-14-9-7-5-3-1-2-4-6-8-11-16-24-17-15-21-28-22-24/h10,12-13,15,17-19,21-22,26,29H,1-9,11,14,16,20,23H2,(H,30,31)/t26-/m1/s1
InChIKeyGUFZADOGCBFXDU-AREMUKBSSA-N
MW424.63 g/mol
LogP6.37
Rot. Bonds18

About (2S)-2-phenyl-3-(13-pyridin-3-yltridecylamino)propanoic acid

(2S)-2-phenyl-3-(13-pyridin-3-yltridecylamino)propanoic acid (PubChem CID 24816376) has the molecular formula C27H40N2O2 and a molecular weight of 424.63 g/mol. Its IUPAC name is (2S)-2-phenyl-3-(13-pyridin-3-yltridecylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-phenyl-3-(13-pyridin-3-yltridecylamino)propanoic acid
PubChem CID24816376
Molecular FormulaC27H40N2O2
Molecular Weight424.63 g/mol
Exact Mass424.31
IUPAC Name(2S)-2-phenyl-3-(13-pyridin-3-yltridecylamino)propanoic acid
SMILESO=C(O)[C@H](CNCCCCCCCCCCCCCc1cccnc1)c1ccccc1
InChIInChI=1S/C27H40N2O2/c30-27(31)26(25-18-12-10-13-19-25)23-29-20-14-9-7-5-3-1-2-4-6-8-11-16-24-17-15-21-28-22-24/h10,12-13,15,17-19,21-22,26,29H,1-9,11,14,16,20,23H2,(H,30,31)/t26-/m1/s1
InChIKeyGUFZADOGCBFXDU-AREMUKBSSA-N
XLogP6.37
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-phenyl-3-(13-pyridin-3-yltridecylamino)propanoic acid?
The IUPAC name of (2S)-2-phenyl-3-(13-pyridin-3-yltridecylamino)propanoic acid (CID 24816376) is (2S)-2-phenyl-3-(13-pyridin-3-yltridecylamino)propanoic acid.
What is the SMILES notation for (2S)-2-phenyl-3-(13-pyridin-3-yltridecylamino)propanoic acid?
The canonical SMILES for (2S)-2-phenyl-3-(13-pyridin-3-yltridecylamino)propanoic acid is O=C(O)[C@H](CNCCCCCCCCCCCCCc1cccnc1)c1ccccc1.
What is the InChIKey of (2S)-2-phenyl-3-(13-pyridin-3-yltridecylamino)propanoic acid?
The InChIKey is GUFZADOGCBFXDU-AREMUKBSSA-N. The full InChI is InChI=1S/C27H40N2O2/c30-27(31)26(25-18-12-10-13-19-25)23-29-20-14-9-7-5-3-1-2-4-6-8-11-16-24-17-15-21-28-22-24/h10,12-13,15,17-19,21-22,26,29H,1-9,11,14,16,20,23H2,(H,30,31)/t26-/m1/s1.
What are the key properties of (2S)-2-phenyl-3-(13-pyridin-3-yltridecylamino)propanoic acid?
(2S)-2-phenyl-3-(13-pyridin-3-yltridecylamino)propanoic acid has a molecular weight of 424.63 g/mol, XLogP of 6.37, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-3-(13-pyridin-3-yltridecylamino)propanoic acid is sourced from PubChem (CID 24816376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).