(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S)-2,6-diaminohexanoic acid;bis(N-phenylaniline);(2S)-pyrrolidine-2-carboxylic acid

C50H66N8O9 — CID 173286897

About (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S)-2,6-diaminohexanoic acid;bis(N-phenylaniline);(2S)-pyrrolidine-2-carboxylic acid

(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S)-2,6-diaminohexanoic acid;bis(N-phenylaniline);(2S)-pyrrolidine-2-carboxylic acid (PubChem CID 173286897) has the molecular formula C50H66N8O9 and a molecular weight of 923.13 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S)-2,6-diaminohexanoic acid;bis(N-phenylaniline);(2S)-pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S)-2,6-diaminohexanoic acid;bis(N-phenylaniline);(2S)-pyrrolidine-2-carboxylic acid
• PubChem CID: 173286897
• Molecular Formula: C50H66N8O9
• Molecular Weight: 923.13 g/mol
• Exact Mass: 922.50
• IUPAC Name: (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S)-2,6-diaminohexanoic acid;bis(N-phenylaniline);(2S)-pyrrolidine-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.O=C(O)[C@@H]1CCCN1.c1ccc(Nc2ccccc2)cc1.c1ccc(Nc2ccccc2)cc1
• InChI: InChI=1S/2C12H11N.C11H12N2O2.C6H14N2O2.C5H9NO2.C4H9NO3/c2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;7-4-2-1-3-5(8)6(9)10;7-5(8)4-2-1-3-6-4;1-2(6)3(5)4(7)8/h2*1-10,13H;1-4,6,9,13H,5,12H2,(H,14,15);5H,1-4,7-8H2,(H,9,10);4,6H,1-3H2,(H,7,8);2-3,6H,5H2,1H3,(H,7,8)/t;;9-;5-;4-;2-,3+/m..0001/s1
• InChIKey: KDZSFYIEVMXACT-MAFHDCHGSA-N
• XLogP: 6.11
• TPSA: 325.39 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	923.13
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S)-2,6-diaminohexanoic acid;bis(N-phenylaniline);(2S)-pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S)-2,6-diaminohexanoic acid;bis(N-phenylaniline);(2S)-pyrrolidine-2-carboxylic acid (CID 173286897) is (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S)-2,6-diaminohexanoic acid;bis(N-phenylaniline);(2S)-pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S)-2,6-diaminohexanoic acid;bis(N-phenylaniline);(2S)-pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S)-2,6-diaminohexanoic acid;bis(N-phenylaniline);(2S)-pyrrolidine-2-carboxylic acid is C[C@@H](O)[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.O=C(O)[C@@H]1CCCN1.c1ccc(Nc2ccccc2)cc1.c1ccc(Nc2ccccc2)cc1.

What is the InChIKey of (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S)-2,6-diaminohexanoic acid;bis(N-phenylaniline);(2S)-pyrrolidine-2-carboxylic acid?

The InChIKey is KDZSFYIEVMXACT-MAFHDCHGSA-N. The full InChI is InChI=1S/2C12H11N.C11H12N2O2.C6H14N2O2.C5H9NO2.C4H9NO3/c2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;7-4-2-1-3-5(8)6(9)10;7-5(8)4-2-1-3-6-4;1-2(6)3(5)4(7)8/h2*1-10,13H;1-4,6,9,13H,5,12H2,(H,14,15);5H,1-4,7-8H2,(H,9,10);4,6H,1-3H2,(H,7,8);2-3,6H,5H2,1H3,(H,7,8)/t;;9-;5-;4-;2-,3+/m..0001/s1.

What are the key properties of (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S)-2,6-diaminohexanoic acid;bis(N-phenylaniline);(2S)-pyrrolidine-2-carboxylic acid?

(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S)-2,6-diaminohexanoic acid;bis(N-phenylaniline);(2S)-pyrrolidine-2-carboxylic acid has a molecular weight of 923.13 g/mol, XLogP of 6.11, 15 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S)-2,6-diaminohexanoic acid;bis(N-phenylaniline);(2S)-pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 173286897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).