butyl 4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]benzoate

C21H25NO4 — CID 95076819

IUPACbutyl 4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)[C@H](C)Oc2cccc(C)c2)cc1
InChIInChI=1S/C21H25NO4/c1-4-5-13-25-21(24)17-9-11-18(12-10-17)22-20(23)16(3)26-19-8-6-7-15(2)14-19/h6-12,14,16H,4-5,13H2,1-3H3,(H,22,23)/t16-/m0/s1
InChIKeyOJGABVXAXOJIIB-INIZCTEOSA-N
MW355.43 g/mol
LogP4.36
Rot. Bonds8

About butyl 4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]benzoate

butyl 4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]benzoate (PubChem CID 95076819) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is butyl 4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]benzoate
PubChem CID95076819
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Namebutyl 4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)[C@H](C)Oc2cccc(C)c2)cc1
InChIInChI=1S/C21H25NO4/c1-4-5-13-25-21(24)17-9-11-18(12-10-17)22-20(23)16(3)26-19-8-6-7-15(2)14-19/h6-12,14,16H,4-5,13H2,1-3H3,(H,22,23)/t16-/m0/s1
InChIKeyOJGABVXAXOJIIB-INIZCTEOSA-N
XLogP4.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[(2R)-1-anilino-1-oxopropan-2-yl]oxybenzoate
CID 7984457
hexyl 4-[2-(3-ethylphenoxy)propanoylamino]benzoate
CID 53266843
butyl 4-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzoate
CID 53266872
hexyl 4-(2-phenoxypropanoylamino)benzoate
CID 53265697
butyl 3-(2-phenoxypropanoylamino)benzoate
CID 53265691
pentyl 4-[2-(4-ethoxyphenoxy)propanoylamino]benzoate
CID 53267194
4-[2-(3-methylphenoxy)propanoylamino]-N-propylbenzamide
CID 17218775
hexyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate
CID 19191626
ethyl 4-[[(2S)-2-(4-methylphenoxy)propanoyl]amino]benzoate
CID 837427
(2S)-2-(3-methylphenoxy)-N-(4-propan-2-yloxyphenyl)propanamide
CID 40771480
N-methyl-4-[2-(3-methylphenoxy)propanoylamino]benzamide
CID 43888206
hexyl 4-[2-(2,3-dimethylphenoxy)propanoylamino]benzoate
CID 53266719

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]benzoate?
The IUPAC name of butyl 4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]benzoate (CID 95076819) is butyl 4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]benzoate?
The canonical SMILES for butyl 4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)[C@H](C)Oc2cccc(C)c2)cc1.
What is the InChIKey of butyl 4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]benzoate?
The InChIKey is OJGABVXAXOJIIB-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25NO4/c1-4-5-13-25-21(24)17-9-11-18(12-10-17)22-20(23)16(3)26-19-8-6-7-15(2)14-19/h6-12,14,16H,4-5,13H2,1-3H3,(H,22,23)/t16-/m0/s1.
What are the key properties of butyl 4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]benzoate?
butyl 4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]benzoate has a molecular weight of 355.43 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]benzoate is sourced from PubChem (CID 95076819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).