2-amino-3-hydroxybutanoic acid;2-amino-3-hydroxypropanoic acid;2,4-diamino-4-oxobutanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid)

C21H42N6O13 — CID 175277305

About 2-amino-3-hydroxybutanoic acid;2-amino-3-hydroxypropanoic acid;2,4-diamino-4-oxobutanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid)

2-amino-3-hydroxybutanoic acid;2-amino-3-hydroxypropanoic acid;2,4-diamino-4-oxobutanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid) (PubChem CID 175277305) has the molecular formula C21H42N6O13 and a molecular weight of 586.60 g/mol. Its IUPAC name is 2-amino-3-hydroxybutanoic acid;2-amino-3-hydroxypropanoic acid;2,4-diamino-4-oxobutanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid).

Molecular Properties

• Compound Name: 2-amino-3-hydroxybutanoic acid;2-amino-3-hydroxypropanoic acid;2,4-diamino-4-oxobutanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid)
• PubChem CID: 175277305
• Molecular Formula: C21H42N6O13
• Molecular Weight: 586.60 g/mol
• Exact Mass: 586.28
• IUPAC Name: 2-amino-3-hydroxybutanoic acid;2-amino-3-hydroxypropanoic acid;2,4-diamino-4-oxobutanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid)
• SMILES: CC(O)C(N)C(=O)O.NC(=O)CC(N)C(=O)O.NC(CO)C(=O)O.O=C(O)[C@@H]1CCCN1.O=C(O)[C@@H]1CCCN1
• InChI: InChI=1S/2C5H9NO2.C4H8N2O3.C4H9NO3.C3H7NO3/c2*7-5(8)4-2-1-3-6-4;5-2(4(8)9)1-3(6)7;1-2(6)3(5)4(7)8;4-2(1-5)3(6)7/h2*4,6H,1-3H2,(H,7,8);2H,1,5H2,(H2,6,7)(H,8,9);2-3,6H,5H2,1H3,(H,7,8);2,5H,1,4H2,(H,6,7)/t2*4-;;;/m00.../s1
• InChIKey: ZVHWPLQXCMVDAA-QDILMJESSA-N
• XLogP: -4.91
• TPSA: 372.17 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	586.60
LogP ≤ 5	-4.91
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-hydroxybutanoic acid;2-amino-3-hydroxypropanoic acid;2,4-diamino-4-oxobutanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid)?

The IUPAC name of 2-amino-3-hydroxybutanoic acid;2-amino-3-hydroxypropanoic acid;2,4-diamino-4-oxobutanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid) (CID 175277305) is 2-amino-3-hydroxybutanoic acid;2-amino-3-hydroxypropanoic acid;2,4-diamino-4-oxobutanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid).

What is the SMILES notation for 2-amino-3-hydroxybutanoic acid;2-amino-3-hydroxypropanoic acid;2,4-diamino-4-oxobutanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid)?

The canonical SMILES for 2-amino-3-hydroxybutanoic acid;2-amino-3-hydroxypropanoic acid;2,4-diamino-4-oxobutanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid) is CC(O)C(N)C(=O)O.NC(=O)CC(N)C(=O)O.NC(CO)C(=O)O.O=C(O)[C@@H]1CCCN1.O=C(O)[C@@H]1CCCN1.

What is the InChIKey of 2-amino-3-hydroxybutanoic acid;2-amino-3-hydroxypropanoic acid;2,4-diamino-4-oxobutanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid)?

The InChIKey is ZVHWPLQXCMVDAA-QDILMJESSA-N. The full InChI is InChI=1S/2C5H9NO2.C4H8N2O3.C4H9NO3.C3H7NO3/c2*7-5(8)4-2-1-3-6-4;5-2(4(8)9)1-3(6)7;1-2(6)3(5)4(7)8;4-2(1-5)3(6)7/h2*4,6H,1-3H2,(H,7,8);2H,1,5H2,(H2,6,7)(H,8,9);2-3,6H,5H2,1H3,(H,7,8);2,5H,1,4H2,(H,6,7)/t2*4-;;;/m00.../s1.

What are the key properties of 2-amino-3-hydroxybutanoic acid;2-amino-3-hydroxypropanoic acid;2,4-diamino-4-oxobutanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid)?

2-amino-3-hydroxybutanoic acid;2-amino-3-hydroxypropanoic acid;2,4-diamino-4-oxobutanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid) has a molecular weight of 586.60 g/mol, XLogP of -4.91, 9 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-hydroxybutanoic acid;2-amino-3-hydroxypropanoic acid;2,4-diamino-4-oxobutanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid) is sourced from PubChem (CID 175277305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).