3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid

C28H41N3O3 — CID 11533486

IUPAC3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2NCCCC)c1
InChIInChI=1S/C28H41N3O3/c1-4-6-8-9-10-19-30-28(34)31(3)24-13-11-12-23(21-24)25-16-14-22(15-17-27(32)33)20-26(25)29-18-7-5-2/h11-14,16,20-21,29H,4-10,15,17-19H2,1-3H3,(H,30,34)(H,32,33)
InChIKeyAEMIKCZGIDEUMF-UHFFFAOYSA-N
MW467.65 g/mol
LogP6.70
Rot. Bonds15

About 3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid

3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid (PubChem CID 11533486) has the molecular formula C28H41N3O3 and a molecular weight of 467.65 g/mol. Its IUPAC name is 3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
PubChem CID11533486
Molecular FormulaC28H41N3O3
Molecular Weight467.65 g/mol
Exact Mass467.31
IUPAC Name3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2NCCCC)c1
InChIInChI=1S/C28H41N3O3/c1-4-6-8-9-10-19-30-28(34)31(3)24-13-11-12-23(21-24)25-16-14-22(15-17-27(32)33)20-26(25)29-18-7-5-2/h11-14,16,20-21,29H,4-10,15,17-19H2,1-3H3,(H,30,34)(H,32,33)
InChIKeyAEMIKCZGIDEUMF-UHFFFAOYSA-N
XLogP6.70
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.65
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 67272270
3-[3-methoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 91334936
3-[3-(cyclohexylmethoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
CID 11620421
3-[3-(butylamino)-4-[3-[[hexanoyl(methyl)amino]methyl]phenyl]phenyl]propanoic acid
CID 11568347
methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3-hydroxypropoxy)phenyl]propanoate
CID 67272094
methyl 3-[3-(3-chloropropoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 67272211
methyl 3-[3-[2-(diethylamino)ethoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 67272954
naphthalen-2-ylmethyl 3-[3-(2-benzoylanilino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 91009461
(2S)-2-(ethylamino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
CID 68643303
3-[4-[6-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]-3-phenylmethoxyphenyl]propanoic acid
CID 11562449
3-[4-[4-[heptylcarbamoyl(methyl)amino]pyridin-1-ium-2-yl]phenyl]propanoic acid acetate
CID 66591404
2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoic acid
CID 91185726

Frequently Asked Questions

What is the IUPAC name of 3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid (CID 11533486) is 3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid is CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2NCCCC)c1.
What is the InChIKey of 3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid?
The InChIKey is AEMIKCZGIDEUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O3/c1-4-6-8-9-10-19-30-28(34)31(3)24-13-11-12-23(21-24)25-16-14-22(15-17-27(32)33)20-26(25)29-18-7-5-2/h11-14,16,20-21,29H,4-10,15,17-19H2,1-3H3,(H,30,34)(H,32,33).
What are the key properties of 3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid?
3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid has a molecular weight of 467.65 g/mol, XLogP of 6.70, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 11533486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).