(2S,3R)-2-amino-3-hydroxybutanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2,4-diamino-4-oxobutanoate;(2S)-2-amino-3-methylbutanoic acid

C17H35N5O10 — CID 87528441

About (2S,3R)-2-amino-3-hydroxybutanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2,4-diamino-4-oxobutanoate;(2S)-2-amino-3-methylbutanoic acid

(2S,3R)-2-amino-3-hydroxybutanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2,4-diamino-4-oxobutanoate;(2S)-2-amino-3-methylbutanoic acid (PubChem CID 87528441) has the molecular formula C17H35N5O10 and a molecular weight of 469.49 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-hydroxybutanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2,4-diamino-4-oxobutanoate;(2S)-2-amino-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-amino-3-hydroxybutanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2,4-diamino-4-oxobutanoate;(2S)-2-amino-3-methylbutanoic acid
• PubChem CID: 87528441
• Molecular Formula: C17H35N5O10
• Molecular Weight: 469.49 g/mol
• Exact Mass: 469.24
• IUPAC Name: (2S,3R)-2-amino-3-hydroxybutanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2,4-diamino-4-oxobutanoate;(2S)-2-amino-3-methylbutanoic acid
• SMILES: CC(C)[C@H](N)C(=O)O.C[C@@H](O)[C@H](N)C(=O)O.C[C@@H](O)[C@H](N)C(=O)OC(=O)[C@@H](N)CC(N)=O
• InChI: InChI=1S/C8H15N3O5.C5H11NO2.C4H9NO3/c1-3(12)6(11)8(15)16-7(14)4(9)2-5(10)13;1-3(2)4(6)5(7)8;1-2(6)3(5)4(7)8/h3-4,6,12H,2,9,11H2,1H3,(H2,10,13);3-4H,6H2,1-2H3,(H,7,8);2-3,6H,5H2,1H3,(H,7,8)/t3-,4+,6+;4-;2-,3+/m101/s1
• InChIKey: ZDUYJNXIWYUSLD-CIVWCOSGSA-N
• XLogP: -4.20
• TPSA: 305.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	469.49
LogP ≤ 5	-4.20
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-hydroxybutanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2,4-diamino-4-oxobutanoate;(2S)-2-amino-3-methylbutanoic acid?

The IUPAC name of (2S,3R)-2-amino-3-hydroxybutanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2,4-diamino-4-oxobutanoate;(2S)-2-amino-3-methylbutanoic acid (CID 87528441) is (2S,3R)-2-amino-3-hydroxybutanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2,4-diamino-4-oxobutanoate;(2S)-2-amino-3-methylbutanoic acid.

What is the SMILES notation for (2S,3R)-2-amino-3-hydroxybutanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2,4-diamino-4-oxobutanoate;(2S)-2-amino-3-methylbutanoic acid?

The canonical SMILES for (2S,3R)-2-amino-3-hydroxybutanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2,4-diamino-4-oxobutanoate;(2S)-2-amino-3-methylbutanoic acid is CC(C)[C@H](N)C(=O)O.C[C@@H](O)[C@H](N)C(=O)O.C[C@@H](O)[C@H](N)C(=O)OC(=O)[C@@H](N)CC(N)=O.

What is the InChIKey of (2S,3R)-2-amino-3-hydroxybutanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2,4-diamino-4-oxobutanoate;(2S)-2-amino-3-methylbutanoic acid?

The InChIKey is ZDUYJNXIWYUSLD-CIVWCOSGSA-N. The full InChI is InChI=1S/C8H15N3O5.C5H11NO2.C4H9NO3/c1-3(12)6(11)8(15)16-7(14)4(9)2-5(10)13;1-3(2)4(6)5(7)8;1-2(6)3(5)4(7)8/h3-4,6,12H,2,9,11H2,1H3,(H2,10,13);3-4H,6H2,1-2H3,(H,7,8);2-3,6H,5H2,1H3,(H,7,8)/t3-,4+,6+;4-;2-,3+/m101/s1.

What are the key properties of (2S,3R)-2-amino-3-hydroxybutanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2,4-diamino-4-oxobutanoate;(2S)-2-amino-3-methylbutanoic acid?

(2S,3R)-2-amino-3-hydroxybutanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2,4-diamino-4-oxobutanoate;(2S)-2-amino-3-methylbutanoic acid has a molecular weight of 469.49 g/mol, XLogP of -4.20, 9 rotatable bonds, 9 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,3R)-2-amino-3-hydroxybutanoyl] (2S)-2,4-diamino-4-oxobutanoate;(2S)-2-amino-3-methylbutanoic acid is sourced from PubChem (CID 87528441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).