propan-2-yl (2S)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate

C16H30N2O6S — CID 59050283

About propan-2-yl (2S)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate

propan-2-yl (2S)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 59050283) has the molecular formula C16H30N2O6S and a molecular weight of 378.49 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate
• PubChem CID: 59050283
• Molecular Formula: C16H30N2O6S
• Molecular Weight: 378.49 g/mol
• Exact Mass: 378.18
• IUPAC Name: propan-2-yl (2S)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate
• SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(=O)OC(C)C
• InChI: InChI=1S/C16H30N2O6S/c1-9(2)8-11(13(19)15(21)18-23)14(20)17-12(6-7-25-5)16(22)24-10(3)4/h9-13,19,23H,6-8H2,1-5H3,(H,17,20)(H,18,21)/t11-,12+,13+/m1/s1
• InChIKey: GENZPILBIVBSGX-AGIUHOORSA-N
• XLogP: 0.70
• TPSA: 124.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.49
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate?

The IUPAC name of propan-2-yl (2S)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate (CID 59050283) is propan-2-yl (2S)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(=O)OC(C)C.

What is the InChIKey of propan-2-yl (2S)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate?

The InChIKey is GENZPILBIVBSGX-AGIUHOORSA-N. The full InChI is InChI=1S/C16H30N2O6S/c1-9(2)8-11(13(19)15(21)18-23)14(20)17-12(6-7-25-5)16(22)24-10(3)4/h9-13,19,23H,6-8H2,1-5H3,(H,17,20)(H,18,21)/t11-,12+,13+/m1/s1.

What are the key properties of propan-2-yl (2S)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate?

propan-2-yl (2S)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 378.49 g/mol, XLogP of 0.70, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 59050283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).