3-[[2-[2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid

C34H34N2O5 — CID 69428883

IUPAC3-[[2-[2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid
SMILESO=C(O)CCN(CCCc1ccccc1)C(=O)c1ccccc1-c1ccccc1C(=O)N[C@H](CO)c1ccccc1
InChIInChI=1S/C34H34N2O5/c37-24-31(26-15-5-2-6-16-26)35-33(40)29-19-9-7-17-27(29)28-18-8-10-20-30(28)34(41)36(23-21-32(38)39)22-11-14-25-12-3-1-4-13-25/h1-10,12-13,15-20,31,37H,11,14,21-24H2,(H,35,40)(H,38,39)/t31-/m1/s1
InChIKeyLBAJDRKENGZBHR-WJOKGBTCSA-N
MW550.66 g/mol
LogP5.37
Rot. Bonds13

About 3-[[2-[2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid

3-[[2-[2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid (PubChem CID 69428883) has the molecular formula C34H34N2O5 and a molecular weight of 550.66 g/mol. Its IUPAC name is 3-[[2-[2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid
PubChem CID69428883
Molecular FormulaC34H34N2O5
Molecular Weight550.66 g/mol
Exact Mass550.25
IUPAC Name3-[[2-[2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid
SMILESO=C(O)CCN(CCCc1ccccc1)C(=O)c1ccccc1-c1ccccc1C(=O)N[C@H](CO)c1ccccc1
InChIInChI=1S/C34H34N2O5/c37-24-31(26-15-5-2-6-16-26)35-33(40)29-19-9-7-17-27(29)28-18-8-10-20-30(28)34(41)36(23-21-32(38)39)22-11-14-25-12-3-1-4-13-25/h1-10,12-13,15-20,31,37H,11,14,21-24H2,(H,35,40)(H,38,39)/t31-/m1/s1
InChIKeyLBAJDRKENGZBHR-WJOKGBTCSA-N
XLogP5.37
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid?
The IUPAC name of 3-[[2-[2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid (CID 69428883) is 3-[[2-[2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-[2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid?
The canonical SMILES for 3-[[2-[2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid is O=C(O)CCN(CCCc1ccccc1)C(=O)c1ccccc1-c1ccccc1C(=O)N[C@H](CO)c1ccccc1.
What is the InChIKey of 3-[[2-[2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid?
The InChIKey is LBAJDRKENGZBHR-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H34N2O5/c37-24-31(26-15-5-2-6-16-26)35-33(40)29-19-9-7-17-27(29)28-18-8-10-20-30(28)34(41)36(23-21-32(38)39)22-11-14-25-12-3-1-4-13-25/h1-10,12-13,15-20,31,37H,11,14,21-24H2,(H,35,40)(H,38,39)/t31-/m1/s1.
What are the key properties of 3-[[2-[2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid?
3-[[2-[2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid has a molecular weight of 550.66 g/mol, XLogP of 5.37, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid is sourced from PubChem (CID 69428883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).