4-(methylamino)-2-[4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid

C15H21NO4 — CID 647848

IUPAC4-(methylamino)-2-[4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid
SMILESCNC(=O)CC(C(=O)O)c1ccc(OCC(C)C)cc1
InChIInChI=1S/C15H21NO4/c1-10(2)9-20-12-6-4-11(5-7-12)13(15(18)19)8-14(17)16-3/h4-7,10,13H,8-9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyXQESYXHSGQLCNC-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.03
Rot. Bonds7

About 4-(methylamino)-2-[4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid

4-(methylamino)-2-[4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid (PubChem CID 647848) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-(methylamino)-2-[4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(methylamino)-2-[4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid
PubChem CID647848
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name4-(methylamino)-2-[4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid
SMILESCNC(=O)CC(C(=O)O)c1ccc(OCC(C)C)cc1
InChIInChI=1S/C15H21NO4/c1-10(2)9-20-12-6-4-11(5-7-12)13(15(18)19)8-14(17)16-3/h4-7,10,13H,8-9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyXQESYXHSGQLCNC-UHFFFAOYSA-N
XLogP2.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(methylamino)-2-[4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

KH064
CID 446400
3-(4-Hexyloxy-phenyl)-succinamic acid
CID 651854
hnpsPLA2-IIa Inhibitor, 2a
CID 57339605
6-{[2-(4-Methoxyphenyl)ethyl]carbamoyl}cyclohex-3-ene-1-carboxylic acid
CID 3302843
4-(4-Isopropoxyphenyl)pyrrolidin-2-one
CID 3112940
(2R)-3-(4-butoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
CID 25110907
(2R)-2-[N-(trans-4-isopropylcyclohexylcarbonyl)amino]-3-(4-ethoxyphenyl)propionic acid
CID 25110908
(2S)-3-(4-butoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
CID 25111033
(2S)-2-[N-(trans-4-isopropylcyclohexylcarbonyl)amino]-3-(4-ethoxyphenyl)propionic acid
CID 25111141
4-[[(2R)-1-carboxy-3-[4-(2-ethoxyphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 49822380
MMP-12 inhibitor CGA
CID 155607774
hnpsPLA2-IIa Inhibitor, 2j
CID 57339613

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-2-[4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid?
The IUPAC name of 4-(methylamino)-2-[4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid (CID 647848) is 4-(methylamino)-2-[4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-(methylamino)-2-[4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-(methylamino)-2-[4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid is CNC(=O)CC(C(=O)O)c1ccc(OCC(C)C)cc1.
What is the InChIKey of 4-(methylamino)-2-[4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid?
The InChIKey is XQESYXHSGQLCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10(2)9-20-12-6-4-11(5-7-12)13(15(18)19)8-14(17)16-3/h4-7,10,13H,8-9H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 4-(methylamino)-2-[4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid?
4-(methylamino)-2-[4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-2-[4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 647848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).