ethyl 2-butoxy-5-[[(2S)-2-ethoxy-2-methylpentanoyl]amino]benzoate

C21H33NO5 — CID 100760105

IUPACethyl 2-butoxy-5-[[(2S)-2-ethoxy-2-methylpentanoyl]amino]benzoate
SMILESCCCCOc1ccc(NC(=O)[C@](C)(CCC)OCC)cc1C(=O)OCC
InChIInChI=1S/C21H33NO5/c1-6-10-14-26-18-12-11-16(15-17(18)19(23)25-8-3)22-20(24)21(5,13-7-2)27-9-4/h11-12,15H,6-10,13-14H2,1-5H3,(H,22,24)/t21-/m0/s1
InChIKeyPCPNUCCIXKQXMG-NRFANRHFSA-N
MW379.50 g/mol
LogP4.58
Rot. Bonds12

About ethyl 2-butoxy-5-[[(2S)-2-ethoxy-2-methylpentanoyl]amino]benzoate

ethyl 2-butoxy-5-[[(2S)-2-ethoxy-2-methylpentanoyl]amino]benzoate (PubChem CID 100760105) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol. Its IUPAC name is ethyl 2-butoxy-5-[[(2S)-2-ethoxy-2-methylpentanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-butoxy-5-[[(2S)-2-ethoxy-2-methylpentanoyl]amino]benzoate
PubChem CID100760105
Molecular FormulaC21H33NO5
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC Nameethyl 2-butoxy-5-[[(2S)-2-ethoxy-2-methylpentanoyl]amino]benzoate
SMILESCCCCOc1ccc(NC(=O)[C@](C)(CCC)OCC)cc1C(=O)OCC
InChIInChI=1S/C21H33NO5/c1-6-10-14-26-18-12-11-16(15-17(18)19(23)25-8-3)22-20(24)21(5,13-7-2)27-9-4/h11-12,15H,6-10,13-14H2,1-5H3,(H,22,24)/t21-/m0/s1
InChIKeyPCPNUCCIXKQXMG-NRFANRHFSA-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

ethyl 5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]-2-propoxybenzoate
CID 100766340
methyl 5-[(2-ethoxy-2-methylpentanoyl)amino]-2-propoxybenzoate
CID 133230051
ethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-(2-methylpropoxy)benzoate
CID 133203902
methyl 2-butoxy-5-[(2-methyl-2-propoxypentanoyl)amino]benzoate
CID 133204105
methyl 2-ethoxy-5-[[(2R)-2-ethoxy-2-methylhexanoyl]amino]benzoate
CID 100760661
ethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-propan-2-yloxybenzoate
CID 133203899
ethyl 2-[(2S)-butan-2-yl]oxy-5-[[(2R)-2-ethoxy-2-methylheptanoyl]amino]benzoate
CID 100761247
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 2-butoxy-5-[(2-ethoxy-2,4-dimethylpentanoyl)amino]benzoate
CID 133230017
ethyl 2-methoxy-5-[[(2S)-2-methoxy-2-methylhexanoyl]amino]benzoate
CID 100754818
ethyl 2-ethoxy-5-[[(2R)-2-methyl-2-propoxybutanoyl]amino]benzoate
CID 100764118

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butoxy-5-[[(2S)-2-ethoxy-2-methylpentanoyl]amino]benzoate?
The IUPAC name of ethyl 2-butoxy-5-[[(2S)-2-ethoxy-2-methylpentanoyl]amino]benzoate (CID 100760105) is ethyl 2-butoxy-5-[[(2S)-2-ethoxy-2-methylpentanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-butoxy-5-[[(2S)-2-ethoxy-2-methylpentanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-butoxy-5-[[(2S)-2-ethoxy-2-methylpentanoyl]amino]benzoate is CCCCOc1ccc(NC(=O)[C@](C)(CCC)OCC)cc1C(=O)OCC.
What is the InChIKey of ethyl 2-butoxy-5-[[(2S)-2-ethoxy-2-methylpentanoyl]amino]benzoate?
The InChIKey is PCPNUCCIXKQXMG-NRFANRHFSA-N. The full InChI is InChI=1S/C21H33NO5/c1-6-10-14-26-18-12-11-16(15-17(18)19(23)25-8-3)22-20(24)21(5,13-7-2)27-9-4/h11-12,15H,6-10,13-14H2,1-5H3,(H,22,24)/t21-/m0/s1.
What are the key properties of ethyl 2-butoxy-5-[[(2S)-2-ethoxy-2-methylpentanoyl]amino]benzoate?
ethyl 2-butoxy-5-[[(2S)-2-ethoxy-2-methylpentanoyl]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 ethyl 2-butoxy-5-[[(2S)-2-ethoxy-2-methylpentanoyl]amino]benzoate is sourced from PubChem (CID 100760105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).