methyl 2-butoxy-5-[(2-methyl-2-propoxypentanoyl)amino]benzoate

C21H33NO5 — CID 133204105

IUPACmethyl 2-butoxy-5-[(2-methyl-2-propoxypentanoyl)amino]benzoate
SMILESCCCCOc1ccc(NC(=O)C(C)(CCC)OCCC)cc1C(=O)OC
InChIInChI=1S/C21H33NO5/c1-6-9-14-26-18-11-10-16(15-17(18)19(23)25-5)22-20(24)21(4,12-7-2)27-13-8-3/h10-11,15H,6-9,12-14H2,1-5H3,(H,22,24)
InChIKeyYFVLYMPRPANVTG-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.58
Rot. Bonds12

About methyl 2-butoxy-5-[(2-methyl-2-propoxypentanoyl)amino]benzoate

methyl 2-butoxy-5-[(2-methyl-2-propoxypentanoyl)amino]benzoate (PubChem CID 133204105) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol. Its IUPAC name is methyl 2-butoxy-5-[(2-methyl-2-propoxypentanoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-butoxy-5-[(2-methyl-2-propoxypentanoyl)amino]benzoate
PubChem CID133204105
Molecular FormulaC21H33NO5
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC Namemethyl 2-butoxy-5-[(2-methyl-2-propoxypentanoyl)amino]benzoate
SMILESCCCCOc1ccc(NC(=O)C(C)(CCC)OCCC)cc1C(=O)OC
InChIInChI=1S/C21H33NO5/c1-6-9-14-26-18-11-10-16(15-17(18)19(23)25-5)22-20(24)21(4,12-7-2)27-13-8-3/h10-11,15H,6-9,12-14H2,1-5H3,(H,22,24)
InChIKeyYFVLYMPRPANVTG-UHFFFAOYSA-N
XLogP4.58
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-butoxy-5-[(2-methyl-2-propoxyhexanoyl)amino]benzoate
CID 133205347
methyl 5-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]-2-propoxybenzoate
CID 100765782
methyl 5-[(2-ethoxy-2-methylpentanoyl)amino]-2-propoxybenzoate
CID 133230051
methyl 2-methoxy-5-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]benzoate
CID 100765762
methyl 2-(2-methylpropoxy)-5-[[(2R)-2-methyl-2-propoxypentanoyl]amino]benzoate
CID 100764936
methyl 2-(2-methylpropoxy)-5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]benzoate
CID 100766289
methyl 5-[(2-methyl-2-propoxybutanoyl)amino]-2-propoxybenzoate
CID 133204025
methyl 2-butoxy-5-[(2-methoxy-2-methylheptanoyl)amino]benzoate
CID 133229844
ethyl 5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]-2-propoxybenzoate
CID 100766340
ethyl 2-butoxy-5-[[(2S)-2-ethoxy-2-methylpentanoyl]amino]benzoate
CID 100760105
methyl 2-ethoxy-5-[[(2R)-2-ethoxy-2-methylhexanoyl]amino]benzoate
CID 100760661
methyl 2-butoxy-5-[(2-ethoxy-2,4-dimethylpentanoyl)amino]benzoate
CID 133230017

Frequently Asked Questions

What is the IUPAC name of methyl 2-butoxy-5-[(2-methyl-2-propoxypentanoyl)amino]benzoate?
The IUPAC name of methyl 2-butoxy-5-[(2-methyl-2-propoxypentanoyl)amino]benzoate (CID 133204105) is methyl 2-butoxy-5-[(2-methyl-2-propoxypentanoyl)amino]benzoate.
What is the SMILES notation for methyl 2-butoxy-5-[(2-methyl-2-propoxypentanoyl)amino]benzoate?
The canonical SMILES for methyl 2-butoxy-5-[(2-methyl-2-propoxypentanoyl)amino]benzoate is CCCCOc1ccc(NC(=O)C(C)(CCC)OCCC)cc1C(=O)OC.
What is the InChIKey of methyl 2-butoxy-5-[(2-methyl-2-propoxypentanoyl)amino]benzoate?
The InChIKey is YFVLYMPRPANVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO5/c1-6-9-14-26-18-11-10-16(15-17(18)19(23)25-5)22-20(24)21(4,12-7-2)27-13-8-3/h10-11,15H,6-9,12-14H2,1-5H3,(H,22,24).
What are the key properties of methyl 2-butoxy-5-[(2-methyl-2-propoxypentanoyl)amino]benzoate?
methyl 2-butoxy-5-[(2-methyl-2-propoxypentanoyl)amino]benzoate has a molecular weight of 379.50 g/mol, XLogP of 4.58, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butoxy-5-[(2-methyl-2-propoxypentanoyl)amino]benzoate is sourced from PubChem (CID 133204105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).