methyl 4-[4-[(3-amino-2-methylbutanoyl)amino]phenoxy]butanoate

C16H24N2O4 — CID 120500832

IUPACmethyl 4-[4-[(3-amino-2-methylbutanoyl)amino]phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(NC(=O)C(C)C(C)N)cc1
InChIInChI=1S/C16H24N2O4/c1-11(12(2)17)16(20)18-13-6-8-14(9-7-13)22-10-4-5-15(19)21-3/h6-9,11-12H,4-5,10,17H2,1-3H3,(H,18,20)
InChIKeyHVXNLFUZJHBOLI-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.94
Rot. Bonds8

About methyl 4-[4-[(3-amino-2-methylbutanoyl)amino]phenoxy]butanoate

methyl 4-[4-[(3-amino-2-methylbutanoyl)amino]phenoxy]butanoate (PubChem CID 120500832) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is methyl 4-[4-[(3-amino-2-methylbutanoyl)amino]phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[(3-amino-2-methylbutanoyl)amino]phenoxy]butanoate
PubChem CID120500832
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Namemethyl 4-[4-[(3-amino-2-methylbutanoyl)amino]phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(NC(=O)C(C)C(C)N)cc1
InChIInChI=1S/C16H24N2O4/c1-11(12(2)17)16(20)18-13-6-8-14(9-7-13)22-10-4-5-15(19)21-3/h6-9,11-12H,4-5,10,17H2,1-3H3,(H,18,20)
InChIKeyHVXNLFUZJHBOLI-UHFFFAOYSA-N
XLogP1.94
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenoxy]butanoate
CID 119784200
3-amino-2-methyl-N-[4-(3-methylbutoxy)phenyl]butanamide
CID 120501367
methyl 4-[4-[(1-aminocyclopropanecarbonyl)amino]phenoxy]butanoate
CID 119784178
methyl 4-[4-[(3-amino-3-phenylpropanoyl)amino]phenoxy]butanoate;hydrochloride
CID 119951488
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate
CID 7147732
2-amino-N-(4-propoxyphenyl)propanamide
CID 62327124
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 7729395
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate
CID 7147004
methyl 2-[4-[[(2R)-2-aminopropanoyl]amino]phenoxy]acetate;hydrochloride
CID 119283548
methyl 3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenoxy]propanoate;hydrochloride
CID 119311109
(2R)-2-amino-N-[4-(3-amino-3-oxopropoxy)phenyl]propanamide;hydrochloride
CID 119294951
methyl 2-[4-[[(2R)-2-amino-3-methylbutanoyl]amino]phenoxy]acetate
CID 79011577

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(3-amino-2-methylbutanoyl)amino]phenoxy]butanoate?
The IUPAC name of methyl 4-[4-[(3-amino-2-methylbutanoyl)amino]phenoxy]butanoate (CID 120500832) is methyl 4-[4-[(3-amino-2-methylbutanoyl)amino]phenoxy]butanoate.
What is the SMILES notation for methyl 4-[4-[(3-amino-2-methylbutanoyl)amino]phenoxy]butanoate?
The canonical SMILES for methyl 4-[4-[(3-amino-2-methylbutanoyl)amino]phenoxy]butanoate is COC(=O)CCCOc1ccc(NC(=O)C(C)C(C)N)cc1.
What is the InChIKey of methyl 4-[4-[(3-amino-2-methylbutanoyl)amino]phenoxy]butanoate?
The InChIKey is HVXNLFUZJHBOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-11(12(2)17)16(20)18-13-6-8-14(9-7-13)22-10-4-5-15(19)21-3/h6-9,11-12H,4-5,10,17H2,1-3H3,(H,18,20).
What are the key properties of methyl 4-[4-[(3-amino-2-methylbutanoyl)amino]phenoxy]butanoate?
methyl 4-[4-[(3-amino-2-methylbutanoyl)amino]phenoxy]butanoate has a molecular weight of 308.38 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(3-amino-2-methylbutanoyl)amino]phenoxy]butanoate is sourced from PubChem (CID 120500832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).