methyl 2-acetamido-3-(4-propan-2-yloxyanilino)propanoate

C15H22N2O4 — CID 103236649

IUPACmethyl 2-acetamido-3-(4-propan-2-yloxyanilino)propanoate
SMILESCOC(=O)C(CNc1ccc(OC(C)C)cc1)NC(C)=O
InChIInChI=1S/C15H22N2O4/c1-10(2)21-13-7-5-12(6-8-13)16-9-14(15(19)20-4)17-11(3)18/h5-8,10,14,16H,9H2,1-4H3,(H,17,18)
InChIKeySRJNCDGCGLVINO-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.56
Rot. Bonds7

About methyl 2-acetamido-3-(4-propan-2-yloxyanilino)propanoate

methyl 2-acetamido-3-(4-propan-2-yloxyanilino)propanoate (PubChem CID 103236649) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl 2-acetamido-3-(4-propan-2-yloxyanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(4-propan-2-yloxyanilino)propanoate
PubChem CID103236649
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Namemethyl 2-acetamido-3-(4-propan-2-yloxyanilino)propanoate
SMILESCOC(=O)C(CNc1ccc(OC(C)C)cc1)NC(C)=O
InChIInChI=1S/C15H22N2O4/c1-10(2)21-13-7-5-12(6-8-13)16-9-14(15(19)20-4)17-11(3)18/h5-8,10,14,16H,9H2,1-4H3,(H,17,18)
InChIKeySRJNCDGCGLVINO-UHFFFAOYSA-N
XLogP1.56
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-acetamido-3-(3,4-dimethylanilino)propanoate
CID 103234166
methyl 2-acetamido-3-(4-butylanilino)propanoate
CID 103237589
methyl 2-acetamido-3-(3,4-dimethoxyanilino)propanoate
CID 103232986
methyl 2-acetamido-3-(3,4-dicyanoanilino)propanoate
CID 107791353
methyl 3-(4-ethoxyanilino)-2-methylpropanoate
CID 43538385
1-(4-propan-2-yloxyanilino)propan-2-ol
CID 60884115
(2S)-2-acetamido-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 6710868
methyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82316695
methyl 2-acetamido-3-(3-methylsulfanylanilino)propanoate
CID 103231474
2-(4-acetamidoanilino)-N-(4-propan-2-yloxyphenyl)acetamide
CID 54809144
2-(4-propan-2-yloxyanilino)acetic acid
CID 28969819
N,N'-bis(4-propan-2-yloxyphenyl)butanediamide
CID 17340345

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(4-propan-2-yloxyanilino)propanoate?
The IUPAC name of methyl 2-acetamido-3-(4-propan-2-yloxyanilino)propanoate (CID 103236649) is methyl 2-acetamido-3-(4-propan-2-yloxyanilino)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(4-propan-2-yloxyanilino)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(4-propan-2-yloxyanilino)propanoate is COC(=O)C(CNc1ccc(OC(C)C)cc1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(4-propan-2-yloxyanilino)propanoate?
The InChIKey is SRJNCDGCGLVINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-10(2)21-13-7-5-12(6-8-13)16-9-14(15(19)20-4)17-11(3)18/h5-8,10,14,16H,9H2,1-4H3,(H,17,18).
What are the key properties of methyl 2-acetamido-3-(4-propan-2-yloxyanilino)propanoate?
methyl 2-acetamido-3-(4-propan-2-yloxyanilino)propanoate has a molecular weight of 294.35 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(4-propan-2-yloxyanilino)propanoate is sourced from PubChem (CID 103236649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).