methyl (2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]propanoate

C13H24N2O5 — CID 24939290

IUPACmethyl (2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]propanoate
SMILESCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C13H24N2O5/c1-4-5-6-7-10(8-11(16)15-19)12(17)14-9(2)13(18)20-3/h9-10,19H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t9-,10+/m0/s1
InChIKeyXSXPIFLTMMGFSY-VHSXEESVSA-N
MW288.34 g/mol
LogP0.76
Rot. Bonds9

About methyl (2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]propanoate

methyl (2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]propanoate (PubChem CID 24939290) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]propanoate
PubChem CID24939290
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Namemethyl (2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]propanoate
SMILESCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C13H24N2O5/c1-4-5-6-7-10(8-11(16)15-19)12(17)14-9(2)13(18)20-3/h9-10,19H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t9-,10+/m0/s1
InChIKeyXSXPIFLTMMGFSY-VHSXEESVSA-N
XLogP0.76
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]propanoate (CID 24939290) is methyl (2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]propanoate is CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]propanoate?
The InChIKey is XSXPIFLTMMGFSY-VHSXEESVSA-N. The full InChI is InChI=1S/C13H24N2O5/c1-4-5-6-7-10(8-11(16)15-19)12(17)14-9(2)13(18)20-3/h9-10,19H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t9-,10+/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]propanoate?
methyl (2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]propanoate has a molecular weight of 288.34 g/mol, XLogP of 0.76, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]propanoate is sourced from PubChem (CID 24939290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).