methyl 2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate

C14H20N2O3 — CID 43452000

IUPACmethyl 2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)Cc1ccc(N)cc1)C(C)C
InChIInChI=1S/C14H20N2O3/c1-9(2)13(14(18)19-3)16-12(17)8-10-4-6-11(15)7-5-10/h4-7,9,13H,8,15H2,1-3H3,(H,16,17)
InChIKeyDJPZFQLURJZPNP-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.13
Rot. Bonds5

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

methyl 2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate (PubChem CID 43452000) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate
PubChem CID43452000
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namemethyl 2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)Cc1ccc(N)cc1)C(C)C
InChIInChI=1S/C14H20N2O3/c1-9(2)13(14(18)19-3)16-12(17)8-10-4-6-11(15)7-5-10/h4-7,9,13H,8,15H2,1-3H3,(H,16,17)
InChIKeyDJPZFQLURJZPNP-UHFFFAOYSA-N
XLogP1.13
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-methylbutanoate
CID 16625987
sodium (2S)-2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate
CID 126797103
methyl 2-[[2-(3-aminophenyl)acetyl]amino]-3-methylbutanoate
CID 55083996
methyl (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoate
CID 18157841
methyl 2-[[2-(2-hydroxyphenyl)acetyl]amino]-3-methylbutanoate
CID 78993299
2-(4-aminophenyl)-N-(3-methylpentan-2-yl)acetamide
CID 54950191
2-(4-aminophenyl)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide
CID 79248650
2-(4-aminophenyl)-N-but-3-en-2-ylacetamide
CID 115739603
methyl 2-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-methylbutanoate
CID 81321719
dimethyl 2-[[2-(4-aminophenyl)acetyl]amino]butanedioate;hydrochloride
CID 119768777
ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
2-[2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]benzoic acid
CID 104601393

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate (CID 43452000) is methyl 2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)Cc1ccc(N)cc1)C(C)C.
What is the InChIKey of methyl 2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate?
The InChIKey is DJPZFQLURJZPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9(2)13(14(18)19-3)16-12(17)8-10-4-6-11(15)7-5-10/h4-7,9,13H,8,15H2,1-3H3,(H,16,17).
What are the key properties of methyl 2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate?
methyl 2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate has a molecular weight of 264.32 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 43452000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).