3-(3-methylbutylamino)-4-(4-propan-2-ylphenyl)butanoic acid

C18H29NO2 — CID 82350519

IUPAC3-(3-methylbutylamino)-4-(4-propan-2-ylphenyl)butanoic acid
SMILESCC(C)CCNC(CC(=O)O)Cc1ccc(C(C)C)cc1
InChIInChI=1S/C18H29NO2/c1-13(2)9-10-19-17(12-18(20)21)11-15-5-7-16(8-6-15)14(3)4/h5-8,13-14,17,19H,9-12H2,1-4H3,(H,20,21)
InChIKeyFPHSJVIPHPXKHN-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.83
Rot. Bonds9

About 3-(3-methylbutylamino)-4-(4-propan-2-ylphenyl)butanoic acid

3-(3-methylbutylamino)-4-(4-propan-2-ylphenyl)butanoic acid (PubChem CID 82350519) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 3-(3-methylbutylamino)-4-(4-propan-2-ylphenyl)butanoic acid.

Molecular Properties

Compound Name3-(3-methylbutylamino)-4-(4-propan-2-ylphenyl)butanoic acid
PubChem CID82350519
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name3-(3-methylbutylamino)-4-(4-propan-2-ylphenyl)butanoic acid
SMILESCC(C)CCNC(CC(=O)O)Cc1ccc(C(C)C)cc1
InChIInChI=1S/C18H29NO2/c1-13(2)9-10-19-17(12-18(20)21)11-15-5-7-16(8-6-15)14(3)4/h5-8,13-14,17,19H,9-12H2,1-4H3,(H,20,21)
InChIKeyFPHSJVIPHPXKHN-UHFFFAOYSA-N
XLogP3.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-phenyl-4-[2-(4-propan-2-ylphenyl)ethylamino]pentanoic acid
CID 122045940
4-(4-chlorophenyl)-3-(ethylamino)butanoic acid
CID 82350545
3-amino-4-methyl-5-(4-propan-2-ylphenyl)pentanoic acid
CID 53417419
3-(2-hydroxyethylamino)-4-(4-methoxyphenyl)butanoic acid
CID 82350647
4-(4-methylphenyl)-3-(pentylamino)butanoic acid
CID 82350428
(2S)-2-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 39241972
4-(4-butan-2-ylphenyl)-3-(methylamino)butanoic acid
CID 82350975
3-[3-(dimethylamino)propylamino]-4-(4-methylphenyl)butanoic acid
CID 82350440
4-(4-acetamidophenyl)-3-(2-methoxyethylamino)butanoic acid
CID 82350789
4-(4-acetamidophenyl)-3-(ethylamino)butanoic acid
CID 82350787
(3R)-3-(benzylamino)-4-(4-chlorophenyl)butanoic acid
CID 69226473
(3R)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 940967

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutylamino)-4-(4-propan-2-ylphenyl)butanoic acid?
The IUPAC name of 3-(3-methylbutylamino)-4-(4-propan-2-ylphenyl)butanoic acid (CID 82350519) is 3-(3-methylbutylamino)-4-(4-propan-2-ylphenyl)butanoic acid.
What is the SMILES notation for 3-(3-methylbutylamino)-4-(4-propan-2-ylphenyl)butanoic acid?
The canonical SMILES for 3-(3-methylbutylamino)-4-(4-propan-2-ylphenyl)butanoic acid is CC(C)CCNC(CC(=O)O)Cc1ccc(C(C)C)cc1.
What is the InChIKey of 3-(3-methylbutylamino)-4-(4-propan-2-ylphenyl)butanoic acid?
The InChIKey is FPHSJVIPHPXKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-13(2)9-10-19-17(12-18(20)21)11-15-5-7-16(8-6-15)14(3)4/h5-8,13-14,17,19H,9-12H2,1-4H3,(H,20,21).
What are the key properties of 3-(3-methylbutylamino)-4-(4-propan-2-ylphenyl)butanoic acid?
3-(3-methylbutylamino)-4-(4-propan-2-ylphenyl)butanoic acid has a molecular weight of 291.44 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutylamino)-4-(4-propan-2-ylphenyl)butanoic acid is sourced from PubChem (CID 82350519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).