4-[3-(4-chlorophenoxy)propylamino]-4-oxo-2-propan-2-ylbutanoic acid

C16H22ClNO4 — CID 18416233

IUPAC4-[3-(4-chlorophenoxy)propylamino]-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(CC(=O)NCCCOc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C16H22ClNO4/c1-11(2)14(16(20)21)10-15(19)18-8-3-9-22-13-6-4-12(17)5-7-13/h4-7,11,14H,3,8-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyUVHITPNDRVEVKV-UHFFFAOYSA-N
MW327.81 g/mol
LogP2.97
Rot. Bonds9

About 4-[3-(4-chlorophenoxy)propylamino]-4-oxo-2-propan-2-ylbutanoic acid

4-[3-(4-chlorophenoxy)propylamino]-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 18416233) has the molecular formula C16H22ClNO4 and a molecular weight of 327.81 g/mol. Its IUPAC name is 4-[3-(4-chlorophenoxy)propylamino]-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-[3-(4-chlorophenoxy)propylamino]-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID18416233
Molecular FormulaC16H22ClNO4
Molecular Weight327.81 g/mol
Exact Mass327.12
IUPAC Name4-[3-(4-chlorophenoxy)propylamino]-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(CC(=O)NCCCOc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C16H22ClNO4/c1-11(2)14(16(20)21)10-15(19)18-8-3-9-22-13-6-4-12(17)5-7-13/h4-7,11,14H,3,8-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyUVHITPNDRVEVKV-UHFFFAOYSA-N
XLogP2.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.97
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

ethyl 4-[3-(4-chlorophenoxy)propylamino]-4-oxo-2-propan-2-ylbutanoate
CID 70110338
4-(4-chlorophenoxy)-N-(3-propan-2-yloxypropyl)butanamide
CID 21367640
2-[3-(4-chlorophenoxy)propylsulfonylmethyl]-3-methylbutanoic acid
CID 18533148
3-acetamido-3-(4-chlorophenyl)-N-(3-phenoxypropyl)propanamide
CID 51256293
4-amino-N-[2-(4-chlorophenoxy)ethyl]butanamide;hydrochloride
CID 119271547
N-[2-(4-chlorophenoxy)ethyl]-4-phenoxybutanamide
CID 94868069
4-chloro-N-[2-(4-chlorophenoxy)ethyl]butanamide
CID 82109522
(2S)-2-(carbamoylamino)-N-[2-(4-chlorophenoxy)ethyl]-3-methylbutanamide
CID 9297518
N-[2-(4-chlorophenoxy)ethyl]-2,2-dimethylpropanamide
CID 56922590
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 9157390
2-[3-(4-chlorophenoxy)propyl]propanedioic acid
CID 131842659
4-(4-chlorophenoxy)-N-(2-hydroxypropyl)butanamide
CID 110487099

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenoxy)propylamino]-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-[3-(4-chlorophenoxy)propylamino]-4-oxo-2-propan-2-ylbutanoic acid (CID 18416233) is 4-[3-(4-chlorophenoxy)propylamino]-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-[3-(4-chlorophenoxy)propylamino]-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-[3-(4-chlorophenoxy)propylamino]-4-oxo-2-propan-2-ylbutanoic acid is CC(C)C(CC(=O)NCCCOc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 4-[3-(4-chlorophenoxy)propylamino]-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is UVHITPNDRVEVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO4/c1-11(2)14(16(20)21)10-15(19)18-8-3-9-22-13-6-4-12(17)5-7-13/h4-7,11,14H,3,8-10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-[3-(4-chlorophenoxy)propylamino]-4-oxo-2-propan-2-ylbutanoic acid?
4-[3-(4-chlorophenoxy)propylamino]-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 327.81 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenoxy)propylamino]-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 18416233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).