ethyl 5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]-2-propoxybenzoate

C23H37NO5 — CID 100766340

IUPACethyl 5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]-2-propoxybenzoate
SMILESCCCCC[C@](C)(OCCC)C(=O)Nc1ccc(OCCC)c(C(=O)OCC)c1
InChIInChI=1S/C23H37NO5/c1-6-10-11-14-23(5,29-16-8-3)22(26)24-18-12-13-20(28-15-7-2)19(17-18)21(25)27-9-4/h12-13,17H,6-11,14-16H2,1-5H3,(H,24,26)/t23-/m0/s1
InChIKeyKORCWSLVLOSJEY-QHCPKHFHSA-N
MW407.55 g/mol
LogP5.36
Rot. Bonds14

About ethyl 5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]-2-propoxybenzoate

ethyl 5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]-2-propoxybenzoate (PubChem CID 100766340) has the molecular formula C23H37NO5 and a molecular weight of 407.55 g/mol. Its IUPAC name is ethyl 5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]-2-propoxybenzoate.

Molecular Properties

Compound Nameethyl 5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]-2-propoxybenzoate
PubChem CID100766340
Molecular FormulaC23H37NO5
Molecular Weight407.55 g/mol
Exact Mass407.27
IUPAC Nameethyl 5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]-2-propoxybenzoate
SMILESCCCCC[C@](C)(OCCC)C(=O)Nc1ccc(OCCC)c(C(=O)OCC)c1
InChIInChI=1S/C23H37NO5/c1-6-10-11-14-23(5,29-16-8-3)22(26)24-18-12-13-20(28-15-7-2)19(17-18)21(25)27-9-4/h12-13,17H,6-11,14-16H2,1-5H3,(H,24,26)/t23-/m0/s1
InChIKeyKORCWSLVLOSJEY-QHCPKHFHSA-N
XLogP5.36
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]-2-propoxybenzoate with MolForge

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Related Compounds

ethyl 2-butoxy-5-[[(2S)-2-ethoxy-2-methylpentanoyl]amino]benzoate
CID 100760105
methyl 5-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]-2-propoxybenzoate
CID 100765782
methyl 2-butoxy-5-[(2-methyl-2-propoxyhexanoyl)amino]benzoate
CID 133205347
methyl 2-butoxy-5-[(2-methyl-2-propoxypentanoyl)amino]benzoate
CID 133204105
ethyl 2-ethoxy-5-[[(2R)-2-methyl-2-propoxybutanoyl]amino]benzoate
CID 100764118
ethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-(2-methylpropoxy)benzoate
CID 133203902
methyl 2-(2-methylpropoxy)-5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]benzoate
CID 100766289
ethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-propan-2-yloxybenzoate
CID 133203899
methyl 2-butoxy-5-[(2-methoxy-2-methylheptanoyl)amino]benzoate
CID 133229844
ethyl 2-[(2S)-butan-2-yl]oxy-5-[[(2R)-2-ethoxy-2-methylheptanoyl]amino]benzoate
CID 100761247
methyl 5-[(2-ethoxy-2-methylpentanoyl)amino]-2-propoxybenzoate
CID 133230051
methyl 2-methoxy-5-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]benzoate
CID 100765762

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]-2-propoxybenzoate?
The IUPAC name of ethyl 5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]-2-propoxybenzoate (CID 100766340) is ethyl 5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]-2-propoxybenzoate.
What is the SMILES notation for ethyl 5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]-2-propoxybenzoate?
The canonical SMILES for ethyl 5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]-2-propoxybenzoate is CCCCC[C@](C)(OCCC)C(=O)Nc1ccc(OCCC)c(C(=O)OCC)c1.
What is the InChIKey of ethyl 5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]-2-propoxybenzoate?
The InChIKey is KORCWSLVLOSJEY-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H37NO5/c1-6-10-11-14-23(5,29-16-8-3)22(26)24-18-12-13-20(28-15-7-2)19(17-18)21(25)27-9-4/h12-13,17H,6-11,14-16H2,1-5H3,(H,24,26)/t23-/m0/s1.
What are the key properties of ethyl 5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]-2-propoxybenzoate?
ethyl 5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]-2-propoxybenzoate has a molecular weight of 407.55 g/mol, XLogP of 5.36, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]-2-propoxybenzoate is sourced from PubChem (CID 100766340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).