methyl 4-[2-(butanoylamino)phenyl]-2-(methylamino)-4-oxobutanoate

C16H22N2O4 — CID 171088525

IUPACmethyl 4-[2-(butanoylamino)phenyl]-2-(methylamino)-4-oxobutanoate
SMILESCCCC(=O)Nc1ccccc1C(=O)CC(NC)C(=O)OC
InChIInChI=1S/C16H22N2O4/c1-4-7-15(20)18-12-9-6-5-8-11(12)14(19)10-13(17-2)16(21)22-3/h5-6,8-9,13,17H,4,7,10H2,1-3H3,(H,18,20)
InChIKeyPERVMXWFNSSXQB-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.76
Rot. Bonds8

About methyl 4-[2-(butanoylamino)phenyl]-2-(methylamino)-4-oxobutanoate

methyl 4-[2-(butanoylamino)phenyl]-2-(methylamino)-4-oxobutanoate (PubChem CID 171088525) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl 4-[2-(butanoylamino)phenyl]-2-(methylamino)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[2-(butanoylamino)phenyl]-2-(methylamino)-4-oxobutanoate
PubChem CID171088525
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Namemethyl 4-[2-(butanoylamino)phenyl]-2-(methylamino)-4-oxobutanoate
SMILESCCCC(=O)Nc1ccccc1C(=O)CC(NC)C(=O)OC
InChIInChI=1S/C16H22N2O4/c1-4-7-15(20)18-12-9-6-5-8-11(12)14(19)10-13(17-2)16(21)22-3/h5-6,8-9,13,17H,4,7,10H2,1-3H3,(H,18,20)
InChIKeyPERVMXWFNSSXQB-UHFFFAOYSA-N
XLogP1.76
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(butanoylamino)-N-phenylbenzamide
CID 676008
methyl 4-(2-aminophenyl)-4-oxo-2-(propanoylamino)butanoate
CID 171088537
2-(butanoylamino)-N-(2-methylpropyl)benzamide
CID 37034782
ethane;N-(2-hydroxyphenyl)butanamide
CID 142538893
N-[2-(butanoylamino)phenyl]-2-methylsulfanylbenzamide
CID 2996847
2-(butanoylamino)-N-cyclopropylbenzamide
CID 31824279
methyl 2-[[3-(2-ethoxycarbonylanilino)-3-oxopropyl]amino]benzoate
CID 109041371
N-[3-[(3-amino-3-phenylpropanoyl)amino]-2-methylphenyl]butanamide
CID 119950525
methyl 2-[3-(butan-2-ylamino)propanoylamino]benzoate
CID 109013203
N-(2-fluorophenyl)butanamide
CID 849021
N-(2-bromophenyl)butanamide
CID 732405
propyl 2-[[4-(2-acetamidophenyl)-2-(butanoylamino)-4-oxobutanoyl]amino]-4-(2-aminophenyl)-4-hydroxybutanoate
CID 171088517

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(butanoylamino)phenyl]-2-(methylamino)-4-oxobutanoate?
The IUPAC name of methyl 4-[2-(butanoylamino)phenyl]-2-(methylamino)-4-oxobutanoate (CID 171088525) is methyl 4-[2-(butanoylamino)phenyl]-2-(methylamino)-4-oxobutanoate.
What is the SMILES notation for methyl 4-[2-(butanoylamino)phenyl]-2-(methylamino)-4-oxobutanoate?
The canonical SMILES for methyl 4-[2-(butanoylamino)phenyl]-2-(methylamino)-4-oxobutanoate is CCCC(=O)Nc1ccccc1C(=O)CC(NC)C(=O)OC.
What is the InChIKey of methyl 4-[2-(butanoylamino)phenyl]-2-(methylamino)-4-oxobutanoate?
The InChIKey is PERVMXWFNSSXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-4-7-15(20)18-12-9-6-5-8-11(12)14(19)10-13(17-2)16(21)22-3/h5-6,8-9,13,17H,4,7,10H2,1-3H3,(H,18,20).
What are the key properties of methyl 4-[2-(butanoylamino)phenyl]-2-(methylamino)-4-oxobutanoate?
methyl 4-[2-(butanoylamino)phenyl]-2-(methylamino)-4-oxobutanoate has a molecular weight of 306.36 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(butanoylamino)phenyl]-2-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 171088525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).