methyl (2S)-2-[[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-4-methylpentanoate

C16H30N2O5 — CID 44567559

IUPACmethyl (2S)-2-[[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-4-methylpentanoate
SMILESCCCCC[C@@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C16H30N2O5/c1-5-6-7-8-12(10-14(19)18-22)15(20)17-13(9-11(2)3)16(21)23-4/h11-13,22H,5-10H2,1-4H3,(H,17,20)(H,18,19)/t12-,13-/m0/s1
InChIKeyDXSLXRLCHHIQGT-STQMWFEESA-N
MW330.43 g/mol
LogP1.78
Rot. Bonds11

About methyl (2S)-2-[[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-4-methylpentanoate (PubChem CID 44567559) has the molecular formula C16H30N2O5 and a molecular weight of 330.43 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-4-methylpentanoate
PubChem CID44567559
Molecular FormulaC16H30N2O5
Molecular Weight330.43 g/mol
Exact Mass330.22
IUPAC Namemethyl (2S)-2-[[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-4-methylpentanoate
SMILESCCCCC[C@@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C16H30N2O5/c1-5-6-7-8-12(10-14(19)18-22)15(20)17-13(9-11(2)3)16(21)23-4/h11-13,22H,5-10H2,1-4H3,(H,17,20)(H,18,19)/t12-,13-/m0/s1
InChIKeyDXSLXRLCHHIQGT-STQMWFEESA-N
XLogP1.78
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.78
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-[[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-4-methylpentanoate (CID 44567559) is methyl (2S)-2-[[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-4-methylpentanoate is CCCCC[C@@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-4-methylpentanoate?
The InChIKey is DXSLXRLCHHIQGT-STQMWFEESA-N. The full InChI is InChI=1S/C16H30N2O5/c1-5-6-7-8-12(10-14(19)18-22)15(20)17-13(9-11(2)3)16(21)23-4/h11-13,22H,5-10H2,1-4H3,(H,17,20)(H,18,19)/t12-,13-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-4-methylpentanoate has a molecular weight of 330.43 g/mol, XLogP of 1.78, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 44567559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).