3-[5-(2,5-dimethylphenoxy)pentanoyl-propan-2-ylamino]propanoic acid

C19H29NO4 — CID 119207373

IUPAC3-[5-(2,5-dimethylphenoxy)pentanoyl-propan-2-ylamino]propanoic acid
SMILESCc1ccc(C)c(OCCCCC(=O)N(CCC(=O)O)C(C)C)c1
InChIInChI=1S/C19H29NO4/c1-14(2)20(11-10-19(22)23)18(21)7-5-6-12-24-17-13-15(3)8-9-16(17)4/h8-9,13-14H,5-7,10-12H2,1-4H3,(H,22,23)
InChIKeyQUUOZCKXWZOOKK-UHFFFAOYSA-N
MW335.44 g/mol
LogP3.56
Rot. Bonds10

About 3-[5-(2,5-dimethylphenoxy)pentanoyl-propan-2-ylamino]propanoic acid

3-[5-(2,5-dimethylphenoxy)pentanoyl-propan-2-ylamino]propanoic acid (PubChem CID 119207373) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is 3-[5-(2,5-dimethylphenoxy)pentanoyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[5-(2,5-dimethylphenoxy)pentanoyl-propan-2-ylamino]propanoic acid
PubChem CID119207373
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name3-[5-(2,5-dimethylphenoxy)pentanoyl-propan-2-ylamino]propanoic acid
SMILESCc1ccc(C)c(OCCCCC(=O)N(CCC(=O)O)C(C)C)c1
InChIInChI=1S/C19H29NO4/c1-14(2)20(11-10-19(22)23)18(21)7-5-6-12-24-17-13-15(3)8-9-16(17)4/h8-9,13-14H,5-7,10-12H2,1-4H3,(H,22,23)
InChIKeyQUUOZCKXWZOOKK-UHFFFAOYSA-N
XLogP3.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethylphenoxy)-N-(3-hydroxypropyl)-N-propan-2-ylpropanamide
CID 61039897
7-(2,5-dimethylphenoxy)heptanoic acid
CID 39353078
2-[5-(2,5-dimethylphenoxy)pentanoyl-methylamino]acetic acid
CID 119172218
6-(2,5-dimethylphenoxy)-2-oxohexanoic acid
CID 57182380
2-[3-(2,5-dimethylphenoxy)propyl-(2-methylpropyl)amino]acetic acid
CID 63066276
(2S)-2-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylbutanoic acid
CID 119359679
3-[[2-(2-methoxy-5-methylphenyl)acetyl]-propan-2-ylamino]propanoic acid
CID 60830398
3-(2,5-dimethylphenoxy)-N,N-dimethylpropanamide
CID 60637180
2-[4-(2-methylphenoxy)butanoyl-propan-2-ylamino]acetic acid
CID 60832572
3-[(3-methoxy-4-methylbenzoyl)-propan-2-ylamino]propanoic acid
CID 60831904
(2S)-5-(2,5-dimethylphenoxy)-2-methylpentanoic acid
CID 92849810
3-[2-(2,5-dimethylphenoxy)ethyl-propan-2-ylamino]propan-1-ol
CID 62022557

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,5-dimethylphenoxy)pentanoyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[5-(2,5-dimethylphenoxy)pentanoyl-propan-2-ylamino]propanoic acid (CID 119207373) is 3-[5-(2,5-dimethylphenoxy)pentanoyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[5-(2,5-dimethylphenoxy)pentanoyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[5-(2,5-dimethylphenoxy)pentanoyl-propan-2-ylamino]propanoic acid is Cc1ccc(C)c(OCCCCC(=O)N(CCC(=O)O)C(C)C)c1.
What is the InChIKey of 3-[5-(2,5-dimethylphenoxy)pentanoyl-propan-2-ylamino]propanoic acid?
The InChIKey is QUUOZCKXWZOOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4/c1-14(2)20(11-10-19(22)23)18(21)7-5-6-12-24-17-13-15(3)8-9-16(17)4/h8-9,13-14H,5-7,10-12H2,1-4H3,(H,22,23).
What are the key properties of 3-[5-(2,5-dimethylphenoxy)pentanoyl-propan-2-ylamino]propanoic acid?
3-[5-(2,5-dimethylphenoxy)pentanoyl-propan-2-ylamino]propanoic acid has a molecular weight of 335.44 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,5-dimethylphenoxy)pentanoyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 119207373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).