methyl (2S)-5-(hydroxyamino)-2-[4-(4-methylphenyl)butanoylamino]-5-oxopentanoate

C17H24N2O5 — CID 91067270

IUPACmethyl (2S)-5-(hydroxyamino)-2-[4-(4-methylphenyl)butanoylamino]-5-oxopentanoate
SMILESCOC(=O)[C@H](CCC(=O)NO)NC(=O)CCCc1ccc(C)cc1
InChIInChI=1S/C17H24N2O5/c1-12-6-8-13(9-7-12)4-3-5-15(20)18-14(17(22)24-2)10-11-16(21)19-23/h6-9,14,23H,3-5,10-11H2,1-2H3,(H,18,20)(H,19,21)/t14-/m0/s1
InChIKeyLMMLNFDEKXDAQQ-AWEZNQCLSA-N
MW336.39 g/mol
LogP1.26
Rot. Bonds9

About methyl (2S)-5-(hydroxyamino)-2-[4-(4-methylphenyl)butanoylamino]-5-oxopentanoate

methyl (2S)-5-(hydroxyamino)-2-[4-(4-methylphenyl)butanoylamino]-5-oxopentanoate (PubChem CID 91067270) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl (2S)-5-(hydroxyamino)-2-[4-(4-methylphenyl)butanoylamino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (2S)-5-(hydroxyamino)-2-[4-(4-methylphenyl)butanoylamino]-5-oxopentanoate
PubChem CID91067270
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Namemethyl (2S)-5-(hydroxyamino)-2-[4-(4-methylphenyl)butanoylamino]-5-oxopentanoate
SMILESCOC(=O)[C@H](CCC(=O)NO)NC(=O)CCCc1ccc(C)cc1
InChIInChI=1S/C17H24N2O5/c1-12-6-8-13(9-7-12)4-3-5-15(20)18-14(17(22)24-2)10-11-16(21)19-23/h6-9,14,23H,3-5,10-11H2,1-2H3,(H,18,20)(H,19,21)/t14-/m0/s1
InChIKeyLMMLNFDEKXDAQQ-AWEZNQCLSA-N
XLogP1.26
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-5-(hydroxyamino)-2-[4-(4-methylphenyl)butanoylamino]-5-oxopentanoate?
The IUPAC name of methyl (2S)-5-(hydroxyamino)-2-[4-(4-methylphenyl)butanoylamino]-5-oxopentanoate (CID 91067270) is methyl (2S)-5-(hydroxyamino)-2-[4-(4-methylphenyl)butanoylamino]-5-oxopentanoate.
What is the SMILES notation for methyl (2S)-5-(hydroxyamino)-2-[4-(4-methylphenyl)butanoylamino]-5-oxopentanoate?
The canonical SMILES for methyl (2S)-5-(hydroxyamino)-2-[4-(4-methylphenyl)butanoylamino]-5-oxopentanoate is COC(=O)[C@H](CCC(=O)NO)NC(=O)CCCc1ccc(C)cc1.
What is the InChIKey of methyl (2S)-5-(hydroxyamino)-2-[4-(4-methylphenyl)butanoylamino]-5-oxopentanoate?
The InChIKey is LMMLNFDEKXDAQQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-12-6-8-13(9-7-12)4-3-5-15(20)18-14(17(22)24-2)10-11-16(21)19-23/h6-9,14,23H,3-5,10-11H2,1-2H3,(H,18,20)(H,19,21)/t14-/m0/s1.
What are the key properties of methyl (2S)-5-(hydroxyamino)-2-[4-(4-methylphenyl)butanoylamino]-5-oxopentanoate?
methyl (2S)-5-(hydroxyamino)-2-[4-(4-methylphenyl)butanoylamino]-5-oxopentanoate has a molecular weight of 336.39 g/mol, XLogP of 1.26, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-(hydroxyamino)-2-[4-(4-methylphenyl)butanoylamino]-5-oxopentanoate is sourced from PubChem (CID 91067270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).