methyl 5-[5-[hydroxy(3-methylbutanoyl)amino]pentylamino]-5-oxopentanoate

C16H30N2O5 — CID 102080452

IUPACmethyl 5-[5-[hydroxy(3-methylbutanoyl)amino]pentylamino]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)NCCCCCN(O)C(=O)CC(C)C
InChIInChI=1S/C16H30N2O5/c1-13(2)12-15(20)18(22)11-6-4-5-10-17-14(19)8-7-9-16(21)23-3/h13,22H,4-12H2,1-3H3,(H,17,19)
InChIKeyVKKQUUFNKVYIMI-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.88
Rot. Bonds12

About methyl 5-[5-[hydroxy(3-methylbutanoyl)amino]pentylamino]-5-oxopentanoate

methyl 5-[5-[hydroxy(3-methylbutanoyl)amino]pentylamino]-5-oxopentanoate (PubChem CID 102080452) has the molecular formula C16H30N2O5 and a molecular weight of 330.43 g/mol. Its IUPAC name is methyl 5-[5-[hydroxy(3-methylbutanoyl)amino]pentylamino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[5-[hydroxy(3-methylbutanoyl)amino]pentylamino]-5-oxopentanoate
PubChem CID102080452
Molecular FormulaC16H30N2O5
Molecular Weight330.43 g/mol
Exact Mass330.22
IUPAC Namemethyl 5-[5-[hydroxy(3-methylbutanoyl)amino]pentylamino]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)NCCCCCN(O)C(=O)CC(C)C
InChIInChI=1S/C16H30N2O5/c1-13(2)12-15(20)18(22)11-6-4-5-10-17-14(19)8-7-9-16(21)23-3/h13,22H,4-12H2,1-3H3,(H,17,19)
InChIKeyVKKQUUFNKVYIMI-UHFFFAOYSA-N
XLogP1.88
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.88
H-Bond Donors ≤ 52
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'}

Analyze methyl 5-[5-[hydroxy(3-methylbutanoyl)amino]pentylamino]-5-oxopentanoate with MolForge

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Related Compounds

methyl 6-[[6-[[6-[[6-[(6-methoxy-6-oxohexyl)amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexanoate
CID 71625530
N'-hexyl-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy(4-methylpentanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide
CID 160650527
methyl 10-(octadecanoylamino)decanoate
CID 54073329
methyl 5-(4-methoxybutylamino)-5-oxopentanoate
CID 87688310
methyl 5-(octadecanoylamino)pentanoate
CID 155660844
methyl 6-(nonanoylamino)hexanoate
CID 43423430
methyl 6-[6-(methoxycarbonylamino)hexanoylamino]hexanoate
CID 22088707
4-[5-[hydroxy-[4-[5-[hydroxy(10-methylundecanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentylamino]-4-oxobutanoic acid
CID 163181898
N-[5-[hydroxy(propanoyl)amino]pentyl]-4-oxobutanamide
CID 145020426
N'-(5-aminopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy(3-hydroxypentanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide
CID 154585426
methane;methyl 6-(methoxycarbonylamino)hexanoate;methyl 6-[6-(methoxycarbonylamino)hexanoylamino]hexanoate;hydroiodide
CID 158570553
N'-[5-[[4-[5-acetamidopentyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl]-N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxybutanediamide
CID 10008761

Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-[hydroxy(3-methylbutanoyl)amino]pentylamino]-5-oxopentanoate?
The IUPAC name of methyl 5-[5-[hydroxy(3-methylbutanoyl)amino]pentylamino]-5-oxopentanoate (CID 102080452) is methyl 5-[5-[hydroxy(3-methylbutanoyl)amino]pentylamino]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[5-[hydroxy(3-methylbutanoyl)amino]pentylamino]-5-oxopentanoate?
The canonical SMILES for methyl 5-[5-[hydroxy(3-methylbutanoyl)amino]pentylamino]-5-oxopentanoate is COC(=O)CCCC(=O)NCCCCCN(O)C(=O)CC(C)C.
What is the InChIKey of methyl 5-[5-[hydroxy(3-methylbutanoyl)amino]pentylamino]-5-oxopentanoate?
The InChIKey is VKKQUUFNKVYIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O5/c1-13(2)12-15(20)18(22)11-6-4-5-10-17-14(19)8-7-9-16(21)23-3/h13,22H,4-12H2,1-3H3,(H,17,19).
What are the key properties of methyl 5-[5-[hydroxy(3-methylbutanoyl)amino]pentylamino]-5-oxopentanoate?
methyl 5-[5-[hydroxy(3-methylbutanoyl)amino]pentylamino]-5-oxopentanoate has a molecular weight of 330.43 g/mol, XLogP of 1.88, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-[hydroxy(3-methylbutanoyl)amino]pentylamino]-5-oxopentanoate is sourced from PubChem (CID 102080452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).