3-(2,4-dichlorophenoxy)-2-(tritylamino)butanoic acid

C29H25Cl2NO3 — CID 118878739

IUPAC3-(2,4-dichlorophenoxy)-2-(tritylamino)butanoic acid
SMILESCC(Oc1ccc(Cl)cc1Cl)C(NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C29H25Cl2NO3/c1-20(35-26-18-17-24(30)19-25(26)31)27(28(33)34)32-29(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-20,27,32H,1H3,(H,33,34)
InChIKeyAXGFHBRLSNBXGC-UHFFFAOYSA-N
MW506.43 g/mol
LogP6.80
Rot. Bonds9

About 3-(2,4-dichlorophenoxy)-2-(tritylamino)butanoic acid

3-(2,4-dichlorophenoxy)-2-(tritylamino)butanoic acid (PubChem CID 118878739) has the molecular formula C29H25Cl2NO3 and a molecular weight of 506.43 g/mol. Its IUPAC name is 3-(2,4-dichlorophenoxy)-2-(tritylamino)butanoic acid.

Molecular Properties

Compound Name3-(2,4-dichlorophenoxy)-2-(tritylamino)butanoic acid
PubChem CID118878739
Molecular FormulaC29H25Cl2NO3
Molecular Weight506.43 g/mol
Exact Mass505.12
IUPAC Name3-(2,4-dichlorophenoxy)-2-(tritylamino)butanoic acid
SMILESCC(Oc1ccc(Cl)cc1Cl)C(NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C29H25Cl2NO3/c1-20(35-26-18-17-24(30)19-25(26)31)27(28(33)34)32-29(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-20,27,32H,1H3,(H,33,34)
InChIKeyAXGFHBRLSNBXGC-UHFFFAOYSA-N
XLogP6.80
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.43
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
(2S)-2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid
CID 61138004
azane;2-(2,4-dichlorophenoxy)propanoic acid
CID 173303839
2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylpentanoic acid
CID 3825551
(2S)-2-(2,4-dichlorophenoxy)-2-phenylacetic acid
CID 42233563
2-(2,4-dichlorophenoxy)-N-(phenylcarbamoyl)propanamide
CID 24569411
2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-phenylpropanoic acid
CID 3454202
N-[2-(benzenesulfonyl)ethyl]-2-(2,4-dichlorophenoxy)propanamide
CID 55734024
3-[2-(2,4-dichlorophenoxy)propanoylamino]-2-hydroxypropanoic acid
CID 66165822
2-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamoyl]benzoic acid
CID 3349728
(2S)-2-(2,4-dichlorophenoxy)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 7506041
(2S)-2-(2,4-dichlorophenoxy)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 7506039

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenoxy)-2-(tritylamino)butanoic acid?
The IUPAC name of 3-(2,4-dichlorophenoxy)-2-(tritylamino)butanoic acid (CID 118878739) is 3-(2,4-dichlorophenoxy)-2-(tritylamino)butanoic acid.
What is the SMILES notation for 3-(2,4-dichlorophenoxy)-2-(tritylamino)butanoic acid?
The canonical SMILES for 3-(2,4-dichlorophenoxy)-2-(tritylamino)butanoic acid is CC(Oc1ccc(Cl)cc1Cl)C(NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of 3-(2,4-dichlorophenoxy)-2-(tritylamino)butanoic acid?
The InChIKey is AXGFHBRLSNBXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2NO3/c1-20(35-26-18-17-24(30)19-25(26)31)27(28(33)34)32-29(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-20,27,32H,1H3,(H,33,34).
What are the key properties of 3-(2,4-dichlorophenoxy)-2-(tritylamino)butanoic acid?
3-(2,4-dichlorophenoxy)-2-(tritylamino)butanoic acid has a molecular weight of 506.43 g/mol, XLogP of 6.80, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenoxy)-2-(tritylamino)butanoic acid is sourced from PubChem (CID 118878739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).