ethyl 2-[(2S)-butan-2-yl]oxy-5-[[(2R)-2-ethoxy-2-methylheptanoyl]amino]benzoate

C23H37NO5 — CID 100761247

IUPACethyl 2-[(2S)-butan-2-yl]oxy-5-[[(2R)-2-ethoxy-2-methylheptanoyl]amino]benzoate
SMILESCCCCC[C@@](C)(OCC)C(=O)Nc1ccc(O[C@@H](C)CC)c(C(=O)OCC)c1
InChIInChI=1S/C23H37NO5/c1-7-11-12-15-23(6,28-10-4)22(26)24-18-13-14-20(29-17(5)8-2)19(16-18)21(25)27-9-3/h13-14,16-17H,7-12,15H2,1-6H3,(H,24,26)/t17-,23+/m0/s1
InChIKeyPPGLYYWEMNVRBD-GAJHUEQPSA-N
MW407.55 g/mol
LogP5.35
Rot. Bonds13

About ethyl 2-[(2S)-butan-2-yl]oxy-5-[[(2R)-2-ethoxy-2-methylheptanoyl]amino]benzoate

ethyl 2-[(2S)-butan-2-yl]oxy-5-[[(2R)-2-ethoxy-2-methylheptanoyl]amino]benzoate (PubChem CID 100761247) has the molecular formula C23H37NO5 and a molecular weight of 407.55 g/mol. Its IUPAC name is ethyl 2-[(2S)-butan-2-yl]oxy-5-[[(2R)-2-ethoxy-2-methylheptanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(2S)-butan-2-yl]oxy-5-[[(2R)-2-ethoxy-2-methylheptanoyl]amino]benzoate
PubChem CID100761247
Molecular FormulaC23H37NO5
Molecular Weight407.55 g/mol
Exact Mass407.27
IUPAC Nameethyl 2-[(2S)-butan-2-yl]oxy-5-[[(2R)-2-ethoxy-2-methylheptanoyl]amino]benzoate
SMILESCCCCC[C@@](C)(OCC)C(=O)Nc1ccc(O[C@@H](C)CC)c(C(=O)OCC)c1
InChIInChI=1S/C23H37NO5/c1-7-11-12-15-23(6,28-10-4)22(26)24-18-13-14-20(29-17(5)8-2)19(16-18)21(25)27-9-3/h13-14,16-17H,7-12,15H2,1-6H3,(H,24,26)/t17-,23+/m0/s1
InChIKeyPPGLYYWEMNVRBD-GAJHUEQPSA-N
XLogP5.35
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2S)-butan-2-yl]oxy-5-[[(2R)-2-ethoxy-2-methylheptanoyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-butan-2-yloxy-5-[(2-ethoxy-2-methylheptanoyl)amino]benzoate
CID 133203893
ethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-propan-2-yloxybenzoate
CID 133203899
ethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-(2-methylpropoxy)benzoate
CID 133203902
ethyl 2-butoxy-5-[[(2S)-2-ethoxy-2-methylpentanoyl]amino]benzoate
CID 100760105
ethyl 5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]-2-propoxybenzoate
CID 100766340
N-(4-butan-2-yloxy-3-methylphenyl)-2-ethoxy-2-methylpentanamide
CID 133246636
methyl 2-ethoxy-5-[[(2R)-2-ethoxy-2-methylhexanoyl]amino]benzoate
CID 100760661
ethyl 2-methoxy-5-[[(2S)-2-methoxy-2-methylhexanoyl]amino]benzoate
CID 100754818
(2S)-2-ethoxy-2-methyl-N-(3-methyl-4-propan-2-yloxyphenyl)hexanamide
CID 100727452
methyl 5-[[(2R)-2-ethoxy-2-methylhexanoyl]amino]-2-(2-methylpropoxy)benzoate
CID 100760715
N-(4-butan-2-yloxy-3-methylphenyl)-2-methoxy-2-methylhexanamide
CID 133246040
ethyl 2-ethoxy-5-[[(2R)-2-ethoxy-2,4-dimethylpentanoyl]amino]benzoate
CID 100759422

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-butan-2-yl]oxy-5-[[(2R)-2-ethoxy-2-methylheptanoyl]amino]benzoate?
The IUPAC name of ethyl 2-[(2S)-butan-2-yl]oxy-5-[[(2R)-2-ethoxy-2-methylheptanoyl]amino]benzoate (CID 100761247) is ethyl 2-[(2S)-butan-2-yl]oxy-5-[[(2R)-2-ethoxy-2-methylheptanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[(2S)-butan-2-yl]oxy-5-[[(2R)-2-ethoxy-2-methylheptanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[(2S)-butan-2-yl]oxy-5-[[(2R)-2-ethoxy-2-methylheptanoyl]amino]benzoate is CCCCC[C@@](C)(OCC)C(=O)Nc1ccc(O[C@@H](C)CC)c(C(=O)OCC)c1.
What is the InChIKey of ethyl 2-[(2S)-butan-2-yl]oxy-5-[[(2R)-2-ethoxy-2-methylheptanoyl]amino]benzoate?
The InChIKey is PPGLYYWEMNVRBD-GAJHUEQPSA-N. The full InChI is InChI=1S/C23H37NO5/c1-7-11-12-15-23(6,28-10-4)22(26)24-18-13-14-20(29-17(5)8-2)19(16-18)21(25)27-9-3/h13-14,16-17H,7-12,15H2,1-6H3,(H,24,26)/t17-,23+/m0/s1.
What are the key properties of ethyl 2-[(2S)-butan-2-yl]oxy-5-[[(2R)-2-ethoxy-2-methylheptanoyl]amino]benzoate?
ethyl 2-[(2S)-butan-2-yl]oxy-5-[[(2R)-2-ethoxy-2-methylheptanoyl]amino]benzoate has a molecular weight of 407.55 g/mol, XLogP of 5.35, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-butan-2-yl]oxy-5-[[(2R)-2-ethoxy-2-methylheptanoyl]amino]benzoate is sourced from PubChem (CID 100761247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).