methyl 2-[(3-amino-4-methoxybenzoyl)amino]-3-methylbutanoate

C14H20N2O4 — CID 43452003

IUPACmethyl 2-[(3-amino-4-methoxybenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1ccc(OC)c(N)c1)C(C)C
InChIInChI=1S/C14H20N2O4/c1-8(2)12(14(18)20-4)16-13(17)9-5-6-11(19-3)10(15)7-9/h5-8,12H,15H2,1-4H3,(H,16,17)
InChIKeyUHNYZXRRUWLEBJ-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.20
Rot. Bonds5

About methyl 2-[(3-amino-4-methoxybenzoyl)amino]-3-methylbutanoate

methyl 2-[(3-amino-4-methoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 43452003) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 2-[(3-amino-4-methoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(3-amino-4-methoxybenzoyl)amino]-3-methylbutanoate
PubChem CID43452003
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Namemethyl 2-[(3-amino-4-methoxybenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1ccc(OC)c(N)c1)C(C)C
InChIInChI=1S/C14H20N2O4/c1-8(2)12(14(18)20-4)16-13(17)9-5-6-11(19-3)10(15)7-9/h5-8,12H,15H2,1-4H3,(H,16,17)
InChIKeyUHNYZXRRUWLEBJ-UHFFFAOYSA-N
XLogP1.20
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.20
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

3-amino-4-methoxy-N-(3-methylbutan-2-yl)benzamide
CID 43131167
methyl 2-[(3-amino-4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 61095584
methyl (2S)-2-[(3-amino-4-methylbenzoyl)amino]-3-methylbutanoate
CID 61142860
3-amino-N-[(2S)-butan-2-yl]-4-methoxybenzamide
CID 28690052
3-amino-4-methoxy-N-(1-methoxy-3-methylbutan-2-yl)benzamide
CID 65050177
methyl (2R)-2-[(4-methoxy-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 40818518
3-amino-N-(1-ethenylsulfonylethyl)-4-methoxybenzamide
CID 19996610
3-amino-N-[1-(dimethylamino)propan-2-yl]-4-methoxybenzamide
CID 82945494
methyl (2S)-2-[(3-aminobenzoyl)amino]-3-methylbutanoate
CID 61142781
methyl (2R)-3-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)butanoate
CID 51681667
methyl (2R)-3-methyl-2-(naphthalene-2-carbonylamino)butanoate
CID 40873480
methyl 3-methyl-2-(naphthalene-2-carbonylamino)butanoate
CID 17421586

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-amino-4-methoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(3-amino-4-methoxybenzoyl)amino]-3-methylbutanoate (CID 43452003) is methyl 2-[(3-amino-4-methoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(3-amino-4-methoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(3-amino-4-methoxybenzoyl)amino]-3-methylbutanoate is COC(=O)C(NC(=O)c1ccc(OC)c(N)c1)C(C)C.
What is the InChIKey of methyl 2-[(3-amino-4-methoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is UHNYZXRRUWLEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-8(2)12(14(18)20-4)16-13(17)9-5-6-11(19-3)10(15)7-9/h5-8,12H,15H2,1-4H3,(H,16,17).
What are the key properties of methyl 2-[(3-amino-4-methoxybenzoyl)amino]-3-methylbutanoate?
methyl 2-[(3-amino-4-methoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 280.32 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-amino-4-methoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 43452003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).