methyl (2S)-2-[acetyl(hydroxy)amino]-4-methylpentanoate

C9H17NO4 — CID 10845818

IUPACmethyl (2S)-2-[acetyl(hydroxy)amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N(O)C(C)=O
InChIInChI=1S/C9H17NO4/c1-6(2)5-8(9(12)14-4)10(13)7(3)11/h6,8,13H,5H2,1-4H3/t8-/m0/s1
InChIKeyOVUHENJPIUQHLJ-QMMMGPOBSA-N
MW203.24 g/mol
LogP0.81
Rot. Bonds4

About methyl (2S)-2-[acetyl(hydroxy)amino]-4-methylpentanoate

methyl (2S)-2-[acetyl(hydroxy)amino]-4-methylpentanoate (PubChem CID 10845818) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is methyl (2S)-2-[acetyl(hydroxy)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[acetyl(hydroxy)amino]-4-methylpentanoate
PubChem CID10845818
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Namemethyl (2S)-2-[acetyl(hydroxy)amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N(O)C(C)=O
InChIInChI=1S/C9H17NO4/c1-6(2)5-8(9(12)14-4)10(13)7(3)11/h6,8,13H,5H2,1-4H3/t8-/m0/s1
InChIKeyOVUHENJPIUQHLJ-QMMMGPOBSA-N
XLogP0.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[acetyl(hydroxy)amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[acetyl(hydroxy)amino]-4-methylpentanoate (CID 10845818) is methyl (2S)-2-[acetyl(hydroxy)amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[acetyl(hydroxy)amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[acetyl(hydroxy)amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)N(O)C(C)=O.
What is the InChIKey of methyl (2S)-2-[acetyl(hydroxy)amino]-4-methylpentanoate?
The InChIKey is OVUHENJPIUQHLJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17NO4/c1-6(2)5-8(9(12)14-4)10(13)7(3)11/h6,8,13H,5H2,1-4H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-[acetyl(hydroxy)amino]-4-methylpentanoate?
methyl (2S)-2-[acetyl(hydroxy)amino]-4-methylpentanoate has a molecular weight of 203.24 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[acetyl(hydroxy)amino]-4-methylpentanoate is sourced from PubChem (CID 10845818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).