(2S)-2-amino-3-[4-(2-oxo-3-phenylpropyl)phenyl]propanoic acid;(2R)-2-amino-3-[4-(2-oxo-3-phenylpropyl)phenyl]propanoic acid;bis((2S)-2-amino-3-[4-(3-piperidin-1-ylpropyl)phenyl]propanoic acid);bis((2R)-2-amino-3-[4-(3-piperidin-1-ylpropyl)phenyl]propanoic acid)

C104H142N10O14 — CID 160557360

About (2S)-2-amino-3-[4-(2-oxo-3-phenylpropyl)phenyl]propanoic acid;(2R)-2-amino-3-[4-(2-oxo-3-phenylpropyl)phenyl]propanoic acid;bis((2S)-2-amino-3-[4-(3-piperidin-1-ylpropyl)phenyl]propanoic acid);bis((2R)-2-amino-3-[4-(3-piperidin-1-ylpropyl)phenyl]propanoic acid)

(2S)-2-amino-3-[4-(2-oxo-3-phenylpropyl)phenyl]propanoic acid;(2R)-2-amino-3-[4-(2-oxo-3-phenylpropyl)phenyl]propanoic acid;bis((2S)-2-amino-3-[4-(3-piperidin-1-ylpropyl)phenyl]propanoic acid);bis((2R)-2-amino-3-[4-(3-piperidin-1-ylpropyl)phenyl]propanoic acid) (PubChem CID 160557360) has the molecular formula C104H142N10O14 and a molecular weight of 1756.34 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(2-oxo-3-phenylpropyl)phenyl]propanoic acid;(2R)-2-amino-3-[4-(2-oxo-3-phenylpropyl)phenyl]propanoic acid;bis((2S)-2-amino-3-[4-(3-piperidin-1-ylpropyl)phenyl]propanoic acid);bis((2R)-2-amino-3-[4-(3-piperidin-1-ylpropyl)phenyl]propanoic acid).

Molecular Properties

• Compound Name: (2S)-2-amino-3-[4-(2-oxo-3-phenylpropyl)phenyl]propanoic acid;(2R)-2-amino-3-[4-(2-oxo-3-phenylpropyl)phenyl]propanoic acid;bis((2S)-2-amino-3-[4-(3-piperidin-1-ylpropyl)phenyl]propanoic acid);bis((2R)-2-amino-3-[4-(3-piperidin-1-ylpropyl)phenyl]propanoic acid)
• PubChem CID: 160557360
• Molecular Formula: C104H142N10O14
• Molecular Weight: 1756.34 g/mol
• Exact Mass: 1755.07
• IUPAC Name: (2S)-2-amino-3-[4-(2-oxo-3-phenylpropyl)phenyl]propanoic acid;(2R)-2-amino-3-[4-(2-oxo-3-phenylpropyl)phenyl]propanoic acid;bis((2S)-2-amino-3-[4-(3-piperidin-1-ylpropyl)phenyl]propanoic acid);bis((2R)-2-amino-3-[4-(3-piperidin-1-ylpropyl)phenyl]propanoic acid)
• SMILES: N[C@@H](Cc1ccc(CC(=O)Cc2ccccc2)cc1)C(=O)O.N[C@@H](Cc1ccc(CCCN2CCCCC2)cc1)C(=O)O.N[C@@H](Cc1ccc(CCCN2CCCCC2)cc1)C(=O)O.N[C@H](Cc1ccc(CC(=O)Cc2ccccc2)cc1)C(=O)O.N[C@H](Cc1ccc(CCCN2CCCCC2)cc1)C(=O)O.N[C@H](Cc1ccc(CCCN2CCCCC2)cc1)C(=O)O
• InChI: InChI=1S/2C18H19NO3.4C17H26N2O2/c2*19-17(18(21)22)12-15-8-6-14(7-9-15)11-16(20)10-13-4-2-1-3-5-13;4*18-16(17(20)21)13-15-8-6-14(7-9-15)5-4-12-19-10-2-1-3-11-19/h2*1-9,17H,10-12,19H2,(H,21,22);4*6-9,16H,1-5,10-13,18H2,(H,20,21)/t2*17-;4*16-/m101100/s1
• InChIKey: QYVZNPURRJBBGF-NNBURLDFSA-N
• XLogP: 12.23
• TPSA: 427.02 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 42
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1756.34
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(2-oxo-3-phenylpropyl)phenyl]propanoic acid;(2R)-2-amino-3-[4-(2-oxo-3-phenylpropyl)phenyl]propanoic acid;bis((2S)-2-amino-3-[4-(3-piperidin-1-ylpropyl)phenyl]propanoic acid);bis((2R)-2-amino-3-[4-(3-piperidin-1-ylpropyl)phenyl]propanoic acid)?

The IUPAC name of (2S)-2-amino-3-[4-(2-oxo-3-phenylpropyl)phenyl]propanoic acid;(2R)-2-amino-3-[4-(2-oxo-3-phenylpropyl)phenyl]propanoic acid;bis((2S)-2-amino-3-[4-(3-piperidin-1-ylpropyl)phenyl]propanoic acid);bis((2R)-2-amino-3-[4-(3-piperidin-1-ylpropyl)phenyl]propanoic acid) (CID 160557360) is (2S)-2-amino-3-[4-(2-oxo-3-phenylpropyl)phenyl]propanoic acid;(2R)-2-amino-3-[4-(2-oxo-3-phenylpropyl)phenyl]propanoic acid;bis((2S)-2-amino-3-[4-(3-piperidin-1-ylpropyl)phenyl]propanoic acid);bis((2R)-2-amino-3-[4-(3-piperidin-1-ylpropyl)phenyl]propanoic acid).

What is the SMILES notation for (2S)-2-amino-3-[4-(2-oxo-3-phenylpropyl)phenyl]propanoic acid;(2R)-2-amino-3-[4-(2-oxo-3-phenylpropyl)phenyl]propanoic acid;bis((2S)-2-amino-3-[4-(3-piperidin-1-ylpropyl)phenyl]propanoic acid);bis((2R)-2-amino-3-[4-(3-piperidin-1-ylpropyl)phenyl]propanoic acid)?

The canonical SMILES for (2S)-2-amino-3-[4-(2-oxo-3-phenylpropyl)phenyl]propanoic acid;(2R)-2-amino-3-[4-(2-oxo-3-phenylpropyl)phenyl]propanoic acid;bis((2S)-2-amino-3-[4-(3-piperidin-1-ylpropyl)phenyl]propanoic acid);bis((2R)-2-amino-3-[4-(3-piperidin-1-ylpropyl)phenyl]propanoic acid) is N[C@@H](Cc1ccc(CC(=O)Cc2ccccc2)cc1)C(=O)O.N[C@@H](Cc1ccc(CCCN2CCCCC2)cc1)C(=O)O.N[C@@H](Cc1ccc(CCCN2CCCCC2)cc1)C(=O)O.N[C@H](Cc1ccc(CC(=O)Cc2ccccc2)cc1)C(=O)O.N[C@H](Cc1ccc(CCCN2CCCCC2)cc1)C(=O)O.N[C@H](Cc1ccc(CCCN2CCCCC2)cc1)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[4-(2-oxo-3-phenylpropyl)phenyl]propanoic acid;(2R)-2-amino-3-[4-(2-oxo-3-phenylpropyl)phenyl]propanoic acid;bis((2S)-2-amino-3-[4-(3-piperidin-1-ylpropyl)phenyl]propanoic acid);bis((2R)-2-amino-3-[4-(3-piperidin-1-ylpropyl)phenyl]propanoic acid)?

The InChIKey is QYVZNPURRJBBGF-NNBURLDFSA-N. The full InChI is InChI=1S/2C18H19NO3.4C17H26N2O2/c2*19-17(18(21)22)12-15-8-6-14(7-9-15)11-16(20)10-13-4-2-1-3-5-13;4*18-16(17(20)21)13-15-8-6-14(7-9-15)5-4-12-19-10-2-1-3-11-19/h2*1-9,17H,10-12,19H2,(H,21,22);4*6-9,16H,1-5,10-13,18H2,(H,20,21)/t2*17-;4*16-/m101100/s1.

What are the key properties of (2S)-2-amino-3-[4-(2-oxo-3-phenylpropyl)phenyl]propanoic acid;(2R)-2-amino-3-[4-(2-oxo-3-phenylpropyl)phenyl]propanoic acid;bis((2S)-2-amino-3-[4-(3-piperidin-1-ylpropyl)phenyl]propanoic acid);bis((2R)-2-amino-3-[4-(3-piperidin-1-ylpropyl)phenyl]propanoic acid)?

(2S)-2-amino-3-[4-(2-oxo-3-phenylpropyl)phenyl]propanoic acid;(2R)-2-amino-3-[4-(2-oxo-3-phenylpropyl)phenyl]propanoic acid;bis((2S)-2-amino-3-[4-(3-piperidin-1-ylpropyl)phenyl]propanoic acid);bis((2R)-2-amino-3-[4-(3-piperidin-1-ylpropyl)phenyl]propanoic acid) has a molecular weight of 1756.34 g/mol, XLogP of 12.23, 42 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[4-(2-oxo-3-phenylpropyl)phenyl]propanoic acid;(2R)-2-amino-3-[4-(2-oxo-3-phenylpropyl)phenyl]propanoic acid;bis((2S)-2-amino-3-[4-(3-piperidin-1-ylpropyl)phenyl]propanoic acid);bis((2R)-2-amino-3-[4-(3-piperidin-1-ylpropyl)phenyl]propanoic acid) is sourced from PubChem (CID 160557360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).