methyl 4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethoxy]benzoate

C17H25NO4 — CID 9019633

IUPACmethyl 4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)N[C@@H](C)CCC(C)C)cc1
InChIInChI=1S/C17H25NO4/c1-12(2)5-6-13(3)18-16(19)11-22-15-9-7-14(8-10-15)17(20)21-4/h7-10,12-13H,5-6,11H2,1-4H3,(H,18,19)/t13-/m0/s1
InChIKeyHEKDYMPSGFXEDP-ZDUSSCGKSA-N
MW307.39 g/mol
LogP2.79
Rot. Bonds8

About methyl 4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethoxy]benzoate

methyl 4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethoxy]benzoate (PubChem CID 9019633) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is methyl 4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethoxy]benzoate
PubChem CID9019633
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Namemethyl 4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)N[C@@H](C)CCC(C)C)cc1
InChIInChI=1S/C17H25NO4/c1-12(2)5-6-13(3)18-16(19)11-22-15-9-7-14(8-10-15)17(20)21-4/h7-10,12-13H,5-6,11H2,1-4H3,(H,18,19)/t13-/m0/s1
InChIKeyHEKDYMPSGFXEDP-ZDUSSCGKSA-N
XLogP2.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethoxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[2-(1-methoxypropan-2-ylamino)-2-oxoethoxy]benzoate
CID 51139849
2-(4-bromophenoxy)-N-(5-methylhexan-2-yl)acetamide
CID 112789363
methyl 4-[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethoxy]benzoate
CID 34140038
2-(4-acetylphenoxy)-N-(1-methoxypropan-2-yl)acetamide
CID 51140295
2-(4-aminophenoxy)-N-(6-methylheptan-2-yl)acetamide
CID 61036016
methyl 4-[2-[[(1S)-1-(2-bromophenyl)ethyl]amino]-2-oxoethoxy]benzoate
CID 7965082
2-(4-acetyl-2-methoxyphenoxy)-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 8808315
N-[(2R)-1-hydroxypropan-2-yl]-2-(4-methoxyphenoxy)acetamide
CID 79031134
2-[4-(3-methylbutoxy)phenoxy]-N-propan-2-ylacetamide
CID 4732908
2-(4-cyanophenoxy)-N-(6-methylheptan-2-yl)acetamide
CID 51172702
propan-2-yl 4-[[2-(4-methoxycarbonylphenoxy)acetyl]amino]benzoate
CID 7965181
methyl 4-[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethoxy]benzoate
CID 7965600

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethoxy]benzoate?
The IUPAC name of methyl 4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethoxy]benzoate (CID 9019633) is methyl 4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethoxy]benzoate is COC(=O)c1ccc(OCC(=O)N[C@@H](C)CCC(C)C)cc1.
What is the InChIKey of methyl 4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethoxy]benzoate?
The InChIKey is HEKDYMPSGFXEDP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25NO4/c1-12(2)5-6-13(3)18-16(19)11-22-15-9-7-14(8-10-15)17(20)21-4/h7-10,12-13H,5-6,11H2,1-4H3,(H,18,19)/t13-/m0/s1.
What are the key properties of methyl 4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethoxy]benzoate?
methyl 4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethoxy]benzoate has a molecular weight of 307.39 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethoxy]benzoate is sourced from PubChem (CID 9019633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).