(2S)-2-amino-3-methylbutanoic acid;bis((2S)-2-aminopropanoic acid);4-nitroaniline;(2S)-pyrrolidine-2-carboxylic acid

C22H40N6O10 — CID 68627066

About (2S)-2-amino-3-methylbutanoic acid;bis((2S)-2-aminopropanoic acid);4-nitroaniline;(2S)-pyrrolidine-2-carboxylic acid

(2S)-2-amino-3-methylbutanoic acid;bis((2S)-2-aminopropanoic acid);4-nitroaniline;(2S)-pyrrolidine-2-carboxylic acid (PubChem CID 68627066) has the molecular formula C22H40N6O10 and a molecular weight of 548.59 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanoic acid;bis((2S)-2-aminopropanoic acid);4-nitroaniline;(2S)-pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-methylbutanoic acid;bis((2S)-2-aminopropanoic acid);4-nitroaniline;(2S)-pyrrolidine-2-carboxylic acid
• PubChem CID: 68627066
• Molecular Formula: C22H40N6O10
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.28
• IUPAC Name: (2S)-2-amino-3-methylbutanoic acid;bis((2S)-2-aminopropanoic acid);4-nitroaniline;(2S)-pyrrolidine-2-carboxylic acid
• SMILES: CC(C)[C@H](N)C(=O)O.C[C@H](N)C(=O)O.C[C@H](N)C(=O)O.Nc1ccc([N+](=O)[O-])cc1.O=C(O)[C@@H]1CCCN1
• InChI: InChI=1S/C6H6N2O2.C5H9NO2.C5H11NO2.2C3H7NO2/c7-5-1-3-6(4-2-5)8(9)10;7-5(8)4-2-1-3-6-4;1-3(2)4(6)5(7)8;2*1-2(4)3(5)6/h1-4H,7H2;4,6H,1-3H2,(H,7,8);3-4H,6H2,1-2H3,(H,7,8);2*2H,4H2,1H3,(H,5,6)/t;2*4-;2*2-/m.0000/s1
• InChIKey: DASWVPWBDNQZMY-BLRYGWGESA-N
• XLogP: -0.11
• TPSA: 308.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylbutanoic acid;bis((2S)-2-aminopropanoic acid);4-nitroaniline;(2S)-pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-2-amino-3-methylbutanoic acid;bis((2S)-2-aminopropanoic acid);4-nitroaniline;(2S)-pyrrolidine-2-carboxylic acid (CID 68627066) is (2S)-2-amino-3-methylbutanoic acid;bis((2S)-2-aminopropanoic acid);4-nitroaniline;(2S)-pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-2-amino-3-methylbutanoic acid;bis((2S)-2-aminopropanoic acid);4-nitroaniline;(2S)-pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-2-amino-3-methylbutanoic acid;bis((2S)-2-aminopropanoic acid);4-nitroaniline;(2S)-pyrrolidine-2-carboxylic acid is CC(C)[C@H](N)C(=O)O.C[C@H](N)C(=O)O.C[C@H](N)C(=O)O.Nc1ccc([N+](=O)[O-])cc1.O=C(O)[C@@H]1CCCN1.

What is the InChIKey of (2S)-2-amino-3-methylbutanoic acid;bis((2S)-2-aminopropanoic acid);4-nitroaniline;(2S)-pyrrolidine-2-carboxylic acid?

The InChIKey is DASWVPWBDNQZMY-BLRYGWGESA-N. The full InChI is InChI=1S/C6H6N2O2.C5H9NO2.C5H11NO2.2C3H7NO2/c7-5-1-3-6(4-2-5)8(9)10;7-5(8)4-2-1-3-6-4;1-3(2)4(6)5(7)8;2*1-2(4)3(5)6/h1-4H,7H2;4,6H,1-3H2,(H,7,8);3-4H,6H2,1-2H3,(H,7,8);2*2H,4H2,1H3,(H,5,6)/t;2*4-;2*2-/m.0000/s1.

What are the key properties of (2S)-2-amino-3-methylbutanoic acid;bis((2S)-2-aminopropanoic acid);4-nitroaniline;(2S)-pyrrolidine-2-carboxylic acid?

(2S)-2-amino-3-methylbutanoic acid;bis((2S)-2-aminopropanoic acid);4-nitroaniline;(2S)-pyrrolidine-2-carboxylic acid has a molecular weight of 548.59 g/mol, XLogP of -0.11, 6 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-methylbutanoic acid;bis((2S)-2-aminopropanoic acid);4-nitroaniline;(2S)-pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68627066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).