methyl 3-[[(2S,4R)-2-[2-[(2S)-2-amino-3-methylbutanoyl]sulfanylethylcarbamoyloxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate

C19H34N3O10PS — CID 139351186

About methyl 3-[[(2S,4R)-2-[2-[(2S)-2-amino-3-methylbutanoyl]sulfanylethylcarbamoyloxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate

methyl 3-[[(2S,4R)-2-[2-[(2S)-2-amino-3-methylbutanoyl]sulfanylethylcarbamoyloxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate (PubChem CID 139351186) has the molecular formula C19H34N3O10PS and a molecular weight of 527.53 g/mol. Its IUPAC name is methyl 3-[[(2S,4R)-2-[2-[(2S)-2-amino-3-methylbutanoyl]sulfanylethylcarbamoyloxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[(2S,4R)-2-[2-[(2S)-2-amino-3-methylbutanoyl]sulfanylethylcarbamoyloxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
• PubChem CID: 139351186
• Molecular Formula: C19H34N3O10PS
• Molecular Weight: 527.53 g/mol
• Exact Mass: 527.17
• IUPAC Name: methyl 3-[[(2S,4R)-2-[2-[(2S)-2-amino-3-methylbutanoyl]sulfanylethylcarbamoyloxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
• SMILES: COC(=O)CCNC(=O)[C@@H]1O[P@@](=O)(OCOC(=O)NCCSC(=O)[C@@H](N)C(C)C)OCC1(C)C
• InChI: InChI=1S/C19H34N3O10PS/c1-12(2)14(20)17(25)34-9-8-22-18(26)29-11-31-33(27)30-10-19(3,4)15(32-33)16(24)21-7-6-13(23)28-5/h12,14-15H,6-11,20H2,1-5H3,(H,21,24)(H,22,26)/t14-,15-,33+/m0/s1
• InChIKey: QYHGSJYUPCGAEA-NNIFMKTOSA-N
• XLogP: 1.16
• TPSA: 181.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.53
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S,4R)-2-[2-[(2S)-2-amino-3-methylbutanoyl]sulfanylethylcarbamoyloxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?

The IUPAC name of methyl 3-[[(2S,4R)-2-[2-[(2S)-2-amino-3-methylbutanoyl]sulfanylethylcarbamoyloxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate (CID 139351186) is methyl 3-[[(2S,4R)-2-[2-[(2S)-2-amino-3-methylbutanoyl]sulfanylethylcarbamoyloxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate.

What is the SMILES notation for methyl 3-[[(2S,4R)-2-[2-[(2S)-2-amino-3-methylbutanoyl]sulfanylethylcarbamoyloxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?

The canonical SMILES for methyl 3-[[(2S,4R)-2-[2-[(2S)-2-amino-3-methylbutanoyl]sulfanylethylcarbamoyloxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate is COC(=O)CCNC(=O)[C@@H]1O[P@@](=O)(OCOC(=O)NCCSC(=O)[C@@H](N)C(C)C)OCC1(C)C.

What is the InChIKey of methyl 3-[[(2S,4R)-2-[2-[(2S)-2-amino-3-methylbutanoyl]sulfanylethylcarbamoyloxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?

The InChIKey is QYHGSJYUPCGAEA-NNIFMKTOSA-N. The full InChI is InChI=1S/C19H34N3O10PS/c1-12(2)14(20)17(25)34-9-8-22-18(26)29-11-31-33(27)30-10-19(3,4)15(32-33)16(24)21-7-6-13(23)28-5/h12,14-15H,6-11,20H2,1-5H3,(H,21,24)(H,22,26)/t14-,15-,33+/m0/s1.

What are the key properties of methyl 3-[[(2S,4R)-2-[2-[(2S)-2-amino-3-methylbutanoyl]sulfanylethylcarbamoyloxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?

methyl 3-[[(2S,4R)-2-[2-[(2S)-2-amino-3-methylbutanoyl]sulfanylethylcarbamoyloxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate has a molecular weight of 527.53 g/mol, XLogP of 1.16, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(2S,4R)-2-[2-[(2S)-2-amino-3-methylbutanoyl]sulfanylethylcarbamoyloxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate is sourced from PubChem (CID 139351186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).