5-[2-(4-chloro-3-methylphenoxy)propanoylamino]pentanoic acid

C15H20ClNO4 — CID 119235299

IUPAC5-[2-(4-chloro-3-methylphenoxy)propanoylamino]pentanoic acid
SMILESCc1cc(OC(C)C(=O)NCCCCC(=O)O)ccc1Cl
InChIInChI=1S/C15H20ClNO4/c1-10-9-12(6-7-13(10)16)21-11(2)15(20)17-8-4-3-5-14(18)19/h6-7,9,11H,3-5,8H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyQMLJPJWLAXLCQG-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.79
Rot. Bonds8

About 5-[2-(4-chloro-3-methylphenoxy)propanoylamino]pentanoic acid

5-[2-(4-chloro-3-methylphenoxy)propanoylamino]pentanoic acid (PubChem CID 119235299) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is 5-[2-(4-chloro-3-methylphenoxy)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name5-[2-(4-chloro-3-methylphenoxy)propanoylamino]pentanoic acid
PubChem CID119235299
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name5-[2-(4-chloro-3-methylphenoxy)propanoylamino]pentanoic acid
SMILESCc1cc(OC(C)C(=O)NCCCCC(=O)O)ccc1Cl
InChIInChI=1S/C15H20ClNO4/c1-10-9-12(6-7-13(10)16)21-11(2)15(20)17-8-4-3-5-14(18)19/h6-7,9,11H,3-5,8H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyQMLJPJWLAXLCQG-UHFFFAOYSA-N
XLogP2.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.79
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

2-(4-chloro-3-methylphenoxy)-N-(3-methoxypropyl)propanamide
CID 53288853
6-[2-(4-chlorophenoxy)propanoylamino]hexanoic acid
CID 43238400
4-[2-(3,5-dichlorophenoxy)propanoylamino]butanoic acid
CID 119170699
2-(4-chloro-3-methylphenoxy)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 132652833
(2S)-2-(4-chloro-3-methylphenoxy)-N-[(2-methylphenyl)methyl]propanamide
CID 99132986
4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]butanoic acid
CID 43239214
6-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hexanoic acid
CID 119220168
N-[2-(4-aminophenyl)ethyl]-2-(4-chloro-3-methylphenoxy)propanamide
CID 119549010
2-(4-chloro-3-methylphenoxy)-N-[3-(6-oxopyridazin-1-yl)propyl]propanamide
CID 121068674
4-[2-(2,4-dichlorophenoxy)propanoylamino]butanoic acid
CID 43239301
(2S)-2-[[2-[2-(4-chloro-3-methylphenoxy)propanoylamino]acetyl]amino]-4-methylpentanoic acid
CID 120695071
2-(3,4-dichlorophenoxy)-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119430309

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chloro-3-methylphenoxy)propanoylamino]pentanoic acid?
The IUPAC name of 5-[2-(4-chloro-3-methylphenoxy)propanoylamino]pentanoic acid (CID 119235299) is 5-[2-(4-chloro-3-methylphenoxy)propanoylamino]pentanoic acid.
What is the SMILES notation for 5-[2-(4-chloro-3-methylphenoxy)propanoylamino]pentanoic acid?
The canonical SMILES for 5-[2-(4-chloro-3-methylphenoxy)propanoylamino]pentanoic acid is Cc1cc(OC(C)C(=O)NCCCCC(=O)O)ccc1Cl.
What is the InChIKey of 5-[2-(4-chloro-3-methylphenoxy)propanoylamino]pentanoic acid?
The InChIKey is QMLJPJWLAXLCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-10-9-12(6-7-13(10)16)21-11(2)15(20)17-8-4-3-5-14(18)19/h6-7,9,11H,3-5,8H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 5-[2-(4-chloro-3-methylphenoxy)propanoylamino]pentanoic acid?
5-[2-(4-chloro-3-methylphenoxy)propanoylamino]pentanoic acid has a molecular weight of 313.78 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chloro-3-methylphenoxy)propanoylamino]pentanoic acid is sourced from PubChem (CID 119235299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).