(2S)-2-acetamido-3-methylbutanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid

C22H43N5O10 — CID 23551163

About (2S)-2-acetamido-3-methylbutanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid

(2S)-2-acetamido-3-methylbutanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid (PubChem CID 23551163) has the molecular formula C22H43N5O10 and a molecular weight of 537.61 g/mol. Its IUPAC name is (2S)-2-acetamido-3-methylbutanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-acetamido-3-methylbutanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid
• PubChem CID: 23551163
• Molecular Formula: C22H43N5O10
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.30
• IUPAC Name: (2S)-2-acetamido-3-methylbutanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid
• SMILES: CC(=O)N[C@H](C(=O)O)C(C)C.CC(C)[C@H](N)C(=O)O.NC(=O)CC[C@H](N)C(=O)O.O=C(O)[C@@H]1CCCN1
• InChI: InChI=1S/C7H13NO3.C5H10N2O3.C5H9NO2.C5H11NO2/c1-4(2)6(7(10)11)8-5(3)9;6-3(5(9)10)1-2-4(7)8;7-5(8)4-2-1-3-6-4;1-3(2)4(6)5(7)8/h4,6H,1-3H3,(H,8,9)(H,10,11);3H,1-2,6H2,(H2,7,8)(H,9,10);4,6H,1-3H2,(H,7,8);3-4H,6H2,1-2H3,(H,7,8)/t6-;3-;2*4-/m0000/s1
• InChIKey: PKZAOPFTSOJOHU-HIPSZMIQSA-N
• XLogP: -1.23
• TPSA: 285.46 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	-1.23
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-methylbutanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-2-acetamido-3-methylbutanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid (CID 23551163) is (2S)-2-acetamido-3-methylbutanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-2-acetamido-3-methylbutanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-2-acetamido-3-methylbutanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid is CC(=O)N[C@H](C(=O)O)C(C)C.CC(C)[C@H](N)C(=O)O.NC(=O)CC[C@H](N)C(=O)O.O=C(O)[C@@H]1CCCN1.

What is the InChIKey of (2S)-2-acetamido-3-methylbutanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid?

The InChIKey is PKZAOPFTSOJOHU-HIPSZMIQSA-N. The full InChI is InChI=1S/C7H13NO3.C5H10N2O3.C5H9NO2.C5H11NO2/c1-4(2)6(7(10)11)8-5(3)9;6-3(5(9)10)1-2-4(7)8;7-5(8)4-2-1-3-6-4;1-3(2)4(6)5(7)8/h4,6H,1-3H3,(H,8,9)(H,10,11);3H,1-2,6H2,(H2,7,8)(H,9,10);4,6H,1-3H2,(H,7,8);3-4H,6H2,1-2H3,(H,7,8)/t6-;3-;2*4-/m0000/s1.

What are the key properties of (2S)-2-acetamido-3-methylbutanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid?

(2S)-2-acetamido-3-methylbutanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid has a molecular weight of 537.61 g/mol, XLogP of -1.23, 10 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-3-methylbutanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23551163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).