methyl (2S)-2-[[(2S,3S)-3-benzoyloxirane-2-carbonyl]amino]-4-methylpentanoate

C17H21NO5 — CID 11961652

IUPACmethyl (2S)-2-[[(2S,3S)-3-benzoyloxirane-2-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C17H21NO5/c1-10(2)9-12(17(21)22-3)18-16(20)15-14(23-15)13(19)11-7-5-4-6-8-11/h4-8,10,12,14-15H,9H2,1-3H3,(H,18,20)/t12-,14+,15-/m0/s1
InChIKeyFEPJRIFCUNQHKX-CFVMTHIKSA-N
MW319.36 g/mol
LogP1.34
Rot. Bonds7

About methyl (2S)-2-[[(2S,3S)-3-benzoyloxirane-2-carbonyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S,3S)-3-benzoyloxirane-2-carbonyl]amino]-4-methylpentanoate (PubChem CID 11961652) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,3S)-3-benzoyloxirane-2-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S,3S)-3-benzoyloxirane-2-carbonyl]amino]-4-methylpentanoate
PubChem CID11961652
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namemethyl (2S)-2-[[(2S,3S)-3-benzoyloxirane-2-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C17H21NO5/c1-10(2)9-12(17(21)22-3)18-16(20)15-14(23-15)13(19)11-7-5-4-6-8-11/h4-8,10,12,14-15H,9H2,1-3H3,(H,18,20)/t12-,14+,15-/m0/s1
InChIKeyFEPJRIFCUNQHKX-CFVMTHIKSA-N
XLogP1.34
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,3S)-3-benzoyloxirane-2-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2S,3S)-3-benzoyloxirane-2-carbonyl]amino]-4-methylpentanoate (CID 11961652) is methyl (2S)-2-[[(2S,3S)-3-benzoyloxirane-2-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S,3S)-3-benzoyloxirane-2-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2S,3S)-3-benzoyloxirane-2-carbonyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2S,3S)-3-benzoyloxirane-2-carbonyl]amino]-4-methylpentanoate?
The InChIKey is FEPJRIFCUNQHKX-CFVMTHIKSA-N. The full InChI is InChI=1S/C17H21NO5/c1-10(2)9-12(17(21)22-3)18-16(20)15-14(23-15)13(19)11-7-5-4-6-8-11/h4-8,10,12,14-15H,9H2,1-3H3,(H,18,20)/t12-,14+,15-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S,3S)-3-benzoyloxirane-2-carbonyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2S,3S)-3-benzoyloxirane-2-carbonyl]amino]-4-methylpentanoate has a molecular weight of 319.36 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S,3S)-3-benzoyloxirane-2-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 11961652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).