3-[3-(tritylamino)phenyl]pentanoic acid

C30H29NO2 — CID 21477141

IUPAC3-[3-(tritylamino)phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1cccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C30H29NO2/c1-2-23(22-29(32)33)24-13-12-20-28(21-24)31-30(25-14-6-3-7-15-25,26-16-8-4-9-17-26)27-18-10-5-11-19-27/h3-21,23,31H,2,22H2,1H3,(H,32,33)
InChIKeyJDOGPWPJKIBJTC-UHFFFAOYSA-N
MW435.57 g/mol
LogP7.06
Rot. Bonds9

About 3-[3-(tritylamino)phenyl]pentanoic acid

3-[3-(tritylamino)phenyl]pentanoic acid (PubChem CID 21477141) has the molecular formula C30H29NO2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 3-[3-(tritylamino)phenyl]pentanoic acid.

Molecular Properties

Compound Name3-[3-(tritylamino)phenyl]pentanoic acid
PubChem CID21477141
Molecular FormulaC30H29NO2
Molecular Weight435.57 g/mol
Exact Mass435.22
IUPAC Name3-[3-(tritylamino)phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1cccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C30H29NO2/c1-2-23(22-29(32)33)24-13-12-20-28(21-24)31-30(25-14-6-3-7-15-25,26-16-8-4-9-17-26)27-18-10-5-11-19-27/h3-21,23,31H,2,22H2,1H3,(H,32,33)
InChIKeyJDOGPWPJKIBJTC-UHFFFAOYSA-N
XLogP7.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-phenylpentanoic acid
CID 142147200
(3S)-3-[3-(dibenzylamino)phenyl]pentanoic acid
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CID 117405507
2,2-dimethyl-5-phenylheptan-3-one
CID 15091945
3,4-dimethyl-N-tritylaniline
CID 7122328
(3S)-3-phenylpentanoyl chloride
CID 42074098
5-anilino-5-oxo-3-phenylpentanoic acid
CID 2812279
(2R)-2-phenyl-2-(3-phenylpentanoylamino)acetic acid
CID 119368014
(2S)-2-(3-phenylpentanoylamino)propanoic acid
CID 119238309
(3S)-3-(3-chlorophenyl)-1-phenylpentan-1-one
CID 58517183
(3R)-1,3-diphenylpentan-1-one
CID 11042799
(2S)-4-methyl-2-(3-phenylpentanoylamino)pentanoic acid
CID 119362028

Frequently Asked Questions

What is the IUPAC name of 3-[3-(tritylamino)phenyl]pentanoic acid?
The IUPAC name of 3-[3-(tritylamino)phenyl]pentanoic acid (CID 21477141) is 3-[3-(tritylamino)phenyl]pentanoic acid.
What is the SMILES notation for 3-[3-(tritylamino)phenyl]pentanoic acid?
The canonical SMILES for 3-[3-(tritylamino)phenyl]pentanoic acid is CCC(CC(=O)O)c1cccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-[3-(tritylamino)phenyl]pentanoic acid?
The InChIKey is JDOGPWPJKIBJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO2/c1-2-23(22-29(32)33)24-13-12-20-28(21-24)31-30(25-14-6-3-7-15-25,26-16-8-4-9-17-26)27-18-10-5-11-19-27/h3-21,23,31H,2,22H2,1H3,(H,32,33).
What are the key properties of 3-[3-(tritylamino)phenyl]pentanoic acid?
3-[3-(tritylamino)phenyl]pentanoic acid has a molecular weight of 435.57 g/mol, XLogP of 7.06, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(tritylamino)phenyl]pentanoic acid is sourced from PubChem (CID 21477141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).