(2S)-2-[[(2S)-4-amino-1-[2-[(2S)-2-amino-3-hydroxypropanoyl]-2-methylhydrazinyl]-1,4-dioxobutan-2-yl]carbamothioylamino]-3-hydroxybutanoic acid

C13H24N6O7S — CID 71737453

About (2S)-2-[[(2S)-4-amino-1-[2-[(2S)-2-amino-3-hydroxypropanoyl]-2-methylhydrazinyl]-1,4-dioxobutan-2-yl]carbamothioylamino]-3-hydroxybutanoic acid

(2S)-2-[[(2S)-4-amino-1-[2-[(2S)-2-amino-3-hydroxypropanoyl]-2-methylhydrazinyl]-1,4-dioxobutan-2-yl]carbamothioylamino]-3-hydroxybutanoic acid (PubChem CID 71737453) has the molecular formula C13H24N6O7S and a molecular weight of 408.44 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-1-[2-[(2S)-2-amino-3-hydroxypropanoyl]-2-methylhydrazinyl]-1,4-dioxobutan-2-yl]carbamothioylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-amino-1-[2-[(2S)-2-amino-3-hydroxypropanoyl]-2-methylhydrazinyl]-1,4-dioxobutan-2-yl]carbamothioylamino]-3-hydroxybutanoic acid
• PubChem CID: 71737453
• Molecular Formula: C13H24N6O7S
• Molecular Weight: 408.44 g/mol
• Exact Mass: 408.14
• IUPAC Name: (2S)-2-[[(2S)-4-amino-1-[2-[(2S)-2-amino-3-hydroxypropanoyl]-2-methylhydrazinyl]-1,4-dioxobutan-2-yl]carbamothioylamino]-3-hydroxybutanoic acid
• SMILES: CC(O)[C@H](NC(=S)N[C@@H](CC(N)=O)C(=O)NN(C)C(=O)[C@@H](N)CO)C(=O)O
• InChI: InChI=1S/C13H24N6O7S/c1-5(21)9(12(25)26)17-13(27)16-7(3-8(15)22)10(23)18-19(2)11(24)6(14)4-20/h5-7,9,20-21H,3-4,14H2,1-2H3,(H2,15,22)(H,18,23)(H,25,26)(H2,16,17,27)/t5?,6-,7-,9-/m0/s1
• InChIKey: KVWSBWZRTGIWDD-IQJSGTJYSA-N
• XLogP: -4.66
• TPSA: 220.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.44
LogP ≤ 5	-4.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-amino-1-[2-[(2S)-2-amino-3-hydroxypropanoyl]-2-methylhydrazinyl]-1,4-dioxobutan-2-yl]carbamothioylamino]-3-hydroxybutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-4-amino-1-[2-[(2S)-2-amino-3-hydroxypropanoyl]-2-methylhydrazinyl]-1,4-dioxobutan-2-yl]carbamothioylamino]-3-hydroxybutanoic acid (CID 71737453) is (2S)-2-[[(2S)-4-amino-1-[2-[(2S)-2-amino-3-hydroxypropanoyl]-2-methylhydrazinyl]-1,4-dioxobutan-2-yl]carbamothioylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-4-amino-1-[2-[(2S)-2-amino-3-hydroxypropanoyl]-2-methylhydrazinyl]-1,4-dioxobutan-2-yl]carbamothioylamino]-3-hydroxybutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-4-amino-1-[2-[(2S)-2-amino-3-hydroxypropanoyl]-2-methylhydrazinyl]-1,4-dioxobutan-2-yl]carbamothioylamino]-3-hydroxybutanoic acid is CC(O)[C@H](NC(=S)N[C@@H](CC(N)=O)C(=O)NN(C)C(=O)[C@@H](N)CO)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-4-amino-1-[2-[(2S)-2-amino-3-hydroxypropanoyl]-2-methylhydrazinyl]-1,4-dioxobutan-2-yl]carbamothioylamino]-3-hydroxybutanoic acid?

The InChIKey is KVWSBWZRTGIWDD-IQJSGTJYSA-N. The full InChI is InChI=1S/C13H24N6O7S/c1-5(21)9(12(25)26)17-13(27)16-7(3-8(15)22)10(23)18-19(2)11(24)6(14)4-20/h5-7,9,20-21H,3-4,14H2,1-2H3,(H2,15,22)(H,18,23)(H,25,26)(H2,16,17,27)/t5?,6-,7-,9-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-4-amino-1-[2-[(2S)-2-amino-3-hydroxypropanoyl]-2-methylhydrazinyl]-1,4-dioxobutan-2-yl]carbamothioylamino]-3-hydroxybutanoic acid?

(2S)-2-[[(2S)-4-amino-1-[2-[(2S)-2-amino-3-hydroxypropanoyl]-2-methylhydrazinyl]-1,4-dioxobutan-2-yl]carbamothioylamino]-3-hydroxybutanoic acid has a molecular weight of 408.44 g/mol, XLogP of -4.66, 9 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-amino-1-[2-[(2S)-2-amino-3-hydroxypropanoyl]-2-methylhydrazinyl]-1,4-dioxobutan-2-yl]carbamothioylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 71737453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).