methyl 2-(3-amino-5-methoxyanilino)-4-methylpentanoate

C14H22N2O3 — CID 80740245

IUPACmethyl 2-(3-amino-5-methoxyanilino)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1cc(N)cc(OC)c1
InChIInChI=1S/C14H22N2O3/c1-9(2)5-13(14(17)19-4)16-11-6-10(15)7-12(8-11)18-3/h6-9,13,16H,5,15H2,1-4H3
InChIKeyJZMBTENEKVYQII-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.28
Rot. Bonds6

About methyl 2-(3-amino-5-methoxyanilino)-4-methylpentanoate

methyl 2-(3-amino-5-methoxyanilino)-4-methylpentanoate (PubChem CID 80740245) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is methyl 2-(3-amino-5-methoxyanilino)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(3-amino-5-methoxyanilino)-4-methylpentanoate
PubChem CID80740245
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Namemethyl 2-(3-amino-5-methoxyanilino)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1cc(N)cc(OC)c1
InChIInChI=1S/C14H22N2O3/c1-9(2)5-13(14(17)19-4)16-11-6-10(15)7-12(8-11)18-3/h6-9,13,16H,5,15H2,1-4H3
InChIKeyJZMBTENEKVYQII-UHFFFAOYSA-N
XLogP2.28
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3,4-diaminoanilino)-4-methylpentanoate
CID 106750642
N-(2,6-dimethylheptan-4-yl)-3,5-dimethoxyaniline
CID 28531809
2-(3-amino-5-methoxyanilino)acetamide
CID 80725904
methyl 2-(2-methoxyanilino)-4-methylpentanoate
CID 54890361
methyl 2-[(4-methoxybenzoyl)amino]-4-methylpentanoate
CID 3376404
methyl 2-[1-(3-methoxyphenyl)ethylamino]-4-methylpentanoate
CID 43689061
methyl 2-(3-bromo-5-methoxyanilino)hexanoate
CID 103262055
methyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 59948585
methyl 2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 20624047
methyl (2R)-2-(chloroamino)-4-methylpentanoate
CID 59125779
methyl 2-(4-carbamothioyl-3-methylanilino)-4-methylpentanoate
CID 81276026
ethyl 2-(3-amino-5-methoxyanilino)acetate
CID 80730548

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-amino-5-methoxyanilino)-4-methylpentanoate?
The IUPAC name of methyl 2-(3-amino-5-methoxyanilino)-4-methylpentanoate (CID 80740245) is methyl 2-(3-amino-5-methoxyanilino)-4-methylpentanoate.
What is the SMILES notation for methyl 2-(3-amino-5-methoxyanilino)-4-methylpentanoate?
The canonical SMILES for methyl 2-(3-amino-5-methoxyanilino)-4-methylpentanoate is COC(=O)C(CC(C)C)Nc1cc(N)cc(OC)c1.
What is the InChIKey of methyl 2-(3-amino-5-methoxyanilino)-4-methylpentanoate?
The InChIKey is JZMBTENEKVYQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-9(2)5-13(14(17)19-4)16-11-6-10(15)7-12(8-11)18-3/h6-9,13,16H,5,15H2,1-4H3.
What are the key properties of methyl 2-(3-amino-5-methoxyanilino)-4-methylpentanoate?
methyl 2-(3-amino-5-methoxyanilino)-4-methylpentanoate has a molecular weight of 266.34 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-amino-5-methoxyanilino)-4-methylpentanoate is sourced from PubChem (CID 80740245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).