4-(dimethylamino)-3-(8-phenyloctanoylamino)butanoic acid

C20H32N2O3 — CID 66874111

IUPAC4-(dimethylamino)-3-(8-phenyloctanoylamino)butanoic acid
SMILESCN(C)CC(CC(=O)O)NC(=O)CCCCCCCc1ccccc1
InChIInChI=1S/C20H32N2O3/c1-22(2)16-18(15-20(24)25)21-19(23)14-10-5-3-4-7-11-17-12-8-6-9-13-17/h6,8-9,12-13,18H,3-5,7,10-11,14-16H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyMRTPGTQNLRBDIP-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.09
Rot. Bonds13

About 4-(dimethylamino)-3-(8-phenyloctanoylamino)butanoic acid

4-(dimethylamino)-3-(8-phenyloctanoylamino)butanoic acid (PubChem CID 66874111) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is 4-(dimethylamino)-3-(8-phenyloctanoylamino)butanoic acid.

Molecular Properties

Compound Name4-(dimethylamino)-3-(8-phenyloctanoylamino)butanoic acid
PubChem CID66874111
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name4-(dimethylamino)-3-(8-phenyloctanoylamino)butanoic acid
SMILESCN(C)CC(CC(=O)O)NC(=O)CCCCCCCc1ccccc1
InChIInChI=1S/C20H32N2O3/c1-22(2)16-18(15-20(24)25)21-19(23)14-10-5-3-4-7-11-17-12-8-6-9-13-17/h6,8-9,12-13,18H,3-5,7,10-11,14-16H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyMRTPGTQNLRBDIP-UHFFFAOYSA-N
XLogP3.09
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.09
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

[3-carboxy-2-(11-phenylundecanoylamino)propyl]-trimethylazanium
CID 68994195
3-(octanoylamino)-4-phenylbutanoic acid
CID 67920843
3-(8-phenyloctanoylamino)-4-(trimethylazaniumyl)butanoate
CID 66910845
N-methyl-9-phenylnonanamide
CID 118028570
benzyl 4-(dimethylamino)-3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]butanoate
CID 66875118
4-(dimethylamino)-3-[(4-pentylphenyl)carbamoylamino]butanoic acid
CID 163799275
N-[(1R)-2-hydroxy-1-phenylethyl]-5-phenylpentanamide
CID 59924200
benzyl (3R)-4-(dimethylamino)-3-[10-(2,6-dimethylphenyl)dec-9-enoylamino]butanoate
CID 66875200
benzyl 4-(dimethylamino)-3-[10-(2,6-dimethylphenyl)dec-9-enoylamino]butanoate
CID 66875201
(2S)-2-(8-phenyloctanoylamino)pentanoic acid
CID 67898131
3-(3-carboxypropanoylamino)-5-phenylpentanoic acid
CID 57140323
benzyl 4-(dimethylamino)-3-[10-(4-fluorophenyl)dec-9-enoylamino]butanoate
CID 66874824

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-3-(8-phenyloctanoylamino)butanoic acid?
The IUPAC name of 4-(dimethylamino)-3-(8-phenyloctanoylamino)butanoic acid (CID 66874111) is 4-(dimethylamino)-3-(8-phenyloctanoylamino)butanoic acid.
What is the SMILES notation for 4-(dimethylamino)-3-(8-phenyloctanoylamino)butanoic acid?
The canonical SMILES for 4-(dimethylamino)-3-(8-phenyloctanoylamino)butanoic acid is CN(C)CC(CC(=O)O)NC(=O)CCCCCCCc1ccccc1.
What is the InChIKey of 4-(dimethylamino)-3-(8-phenyloctanoylamino)butanoic acid?
The InChIKey is MRTPGTQNLRBDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-22(2)16-18(15-20(24)25)21-19(23)14-10-5-3-4-7-11-17-12-8-6-9-13-17/h6,8-9,12-13,18H,3-5,7,10-11,14-16H2,1-2H3,(H,21,23)(H,24,25).
What are the key properties of 4-(dimethylamino)-3-(8-phenyloctanoylamino)butanoic acid?
4-(dimethylamino)-3-(8-phenyloctanoylamino)butanoic acid has a molecular weight of 348.49 g/mol, XLogP of 3.09, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-3-(8-phenyloctanoylamino)butanoic acid is sourced from PubChem (CID 66874111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).