2-(4-butoxyphenyl)-4-(methylamino)-4-oxobutanoic acid

C15H21NO4 — CID 3100384

IUPAC2-(4-butoxyphenyl)-4-(methylamino)-4-oxobutanoic acid
SMILESCCCCOc1ccc(C(CC(=O)NC)C(=O)O)cc1
InChIInChI=1S/C15H21NO4/c1-3-4-9-20-12-7-5-11(6-8-12)13(15(18)19)10-14(17)16-2/h5-8,13H,3-4,9-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyFIMCZBWYIVJRCZ-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.17
Rot. Bonds8

About 2-(4-butoxyphenyl)-4-(methylamino)-4-oxobutanoic acid

2-(4-butoxyphenyl)-4-(methylamino)-4-oxobutanoic acid (PubChem CID 3100384) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-4-(methylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-4-(methylamino)-4-oxobutanoic acid
PubChem CID3100384
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-(4-butoxyphenyl)-4-(methylamino)-4-oxobutanoic acid
SMILESCCCCOc1ccc(C(CC(=O)NC)C(=O)O)cc1
InChIInChI=1S/C15H21NO4/c1-3-4-9-20-12-7-5-11(6-8-12)13(15(18)19)10-14(17)16-2/h5-8,13H,3-4,9-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyFIMCZBWYIVJRCZ-UHFFFAOYSA-N
XLogP2.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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 2-(4-butoxyphenyl)-4-(methylamino)-4-oxobutanoic acid?
The IUPAC name of 2-(4-butoxyphenyl)-4-(methylamino)-4-oxobutanoic acid (CID 3100384) is 2-(4-butoxyphenyl)-4-(methylamino)-4-oxobutanoic acid.
What is the SMILES notation for 2-(4-butoxyphenyl)-4-(methylamino)-4-oxobutanoic acid?
The canonical SMILES for 2-(4-butoxyphenyl)-4-(methylamino)-4-oxobutanoic acid is CCCCOc1ccc(C(CC(=O)NC)C(=O)O)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-4-(methylamino)-4-oxobutanoic acid?
The InChIKey is FIMCZBWYIVJRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-4-9-20-12-7-5-11(6-8-12)13(15(18)19)10-14(17)16-2/h5-8,13H,3-4,9-10H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-(4-butoxyphenyl)-4-(methylamino)-4-oxobutanoic acid?
2-(4-butoxyphenyl)-4-(methylamino)-4-oxobutanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-4-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 3100384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).