methyl 2-(2-methylpropoxy)-5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]benzoate

C23H37NO5 — CID 100766289

IUPACmethyl 2-(2-methylpropoxy)-5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]benzoate
SMILESCCCCC[C@](C)(OCCC)C(=O)Nc1ccc(OCC(C)C)c(C(=O)OC)c1
InChIInChI=1S/C23H37NO5/c1-7-9-10-13-23(5,29-14-8-2)22(26)24-18-11-12-20(28-16-17(3)4)19(15-18)21(25)27-6/h11-12,15,17H,7-10,13-14,16H2,1-6H3,(H,24,26)/t23-/m0/s1
InChIKeyWVFCTFLGVCWCTF-QHCPKHFHSA-N
MW407.55 g/mol
LogP5.21
Rot. Bonds13

About methyl 2-(2-methylpropoxy)-5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]benzoate

methyl 2-(2-methylpropoxy)-5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]benzoate (PubChem CID 100766289) has the molecular formula C23H37NO5 and a molecular weight of 407.55 g/mol. Its IUPAC name is methyl 2-(2-methylpropoxy)-5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-(2-methylpropoxy)-5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]benzoate
PubChem CID100766289
Molecular FormulaC23H37NO5
Molecular Weight407.55 g/mol
Exact Mass407.27
IUPAC Namemethyl 2-(2-methylpropoxy)-5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]benzoate
SMILESCCCCC[C@](C)(OCCC)C(=O)Nc1ccc(OCC(C)C)c(C(=O)OC)c1
InChIInChI=1S/C23H37NO5/c1-7-9-10-13-23(5,29-14-8-2)22(26)24-18-11-12-20(28-16-17(3)4)19(15-18)21(25)27-6/h11-12,15,17H,7-10,13-14,16H2,1-6H3,(H,24,26)/t23-/m0/s1
InChIKeyWVFCTFLGVCWCTF-QHCPKHFHSA-N
XLogP5.21
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 ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-(2-methylpropoxy)-5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-(2-methylpropoxy)-5-[[(2R)-2-methyl-2-propoxypentanoyl]amino]benzoate
CID 100764936
methyl 5-[[(2R)-2-ethoxy-2-methylhexanoyl]amino]-2-(2-methylpropoxy)benzoate
CID 100760715
methyl 2-butoxy-5-[(2-methyl-2-propoxyhexanoyl)amino]benzoate
CID 133205347
methyl 2-butoxy-5-[(2-methyl-2-propoxypentanoyl)amino]benzoate
CID 133204105
methyl 5-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]-2-propoxybenzoate
CID 100765782
2-methyl-N-[3-methyl-4-(2-methylpropoxy)phenyl]-2-propoxyheptanamide
CID 133246325
ethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-(2-methylpropoxy)benzoate
CID 133203902
methyl 2-methoxy-5-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]benzoate
CID 100765762
methyl 2-butoxy-5-[(2-methoxy-2-methylheptanoyl)amino]benzoate
CID 133229844
ethyl 5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]-2-propoxybenzoate
CID 100766340
methyl 2-butoxy-5-[(2-ethoxy-2,4-dimethylpentanoyl)amino]benzoate
CID 133230017
methyl 2-ethoxy-5-[[(2R)-2-ethoxy-2-methylhexanoyl]amino]benzoate
CID 100760661

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methylpropoxy)-5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]benzoate?
The IUPAC name of methyl 2-(2-methylpropoxy)-5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]benzoate (CID 100766289) is methyl 2-(2-methylpropoxy)-5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]benzoate.
What is the SMILES notation for methyl 2-(2-methylpropoxy)-5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]benzoate?
The canonical SMILES for methyl 2-(2-methylpropoxy)-5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]benzoate is CCCCC[C@](C)(OCCC)C(=O)Nc1ccc(OCC(C)C)c(C(=O)OC)c1.
What is the InChIKey of methyl 2-(2-methylpropoxy)-5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]benzoate?
The InChIKey is WVFCTFLGVCWCTF-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H37NO5/c1-7-9-10-13-23(5,29-14-8-2)22(26)24-18-11-12-20(28-16-17(3)4)19(15-18)21(25)27-6/h11-12,15,17H,7-10,13-14,16H2,1-6H3,(H,24,26)/t23-/m0/s1.
What are the key properties of methyl 2-(2-methylpropoxy)-5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]benzoate?
methyl 2-(2-methylpropoxy)-5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]benzoate has a molecular weight of 407.55 g/mol, XLogP of 5.21, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methylpropoxy)-5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]benzoate is sourced from PubChem (CID 100766289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).