3-[4-(4-propan-2-ylphenyl)butanoylamino]propanoic acid

C16H23NO3 — CID 82224317

IUPAC3-[4-(4-propan-2-ylphenyl)butanoylamino]propanoic acid
SMILESCC(C)c1ccc(CCCC(=O)NCCC(=O)O)cc1
InChIInChI=1S/C16H23NO3/c1-12(2)14-8-6-13(7-9-14)4-3-5-15(18)17-11-10-16(19)20/h6-9,12H,3-5,10-11H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyKGBMDHOIPXMGJX-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.72
Rot. Bonds8

About 3-[4-(4-propan-2-ylphenyl)butanoylamino]propanoic acid

3-[4-(4-propan-2-ylphenyl)butanoylamino]propanoic acid (PubChem CID 82224317) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[4-(4-propan-2-ylphenyl)butanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-propan-2-ylphenyl)butanoylamino]propanoic acid
PubChem CID82224317
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-[4-(4-propan-2-ylphenyl)butanoylamino]propanoic acid
SMILESCC(C)c1ccc(CCCC(=O)NCCC(=O)O)cc1
InChIInChI=1S/C16H23NO3/c1-12(2)14-8-6-13(7-9-14)4-3-5-15(18)17-11-10-16(19)20/h6-9,12H,3-5,10-11H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyKGBMDHOIPXMGJX-UHFFFAOYSA-N
XLogP2.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-hydroxy-N-[2-(4-propan-2-ylphenyl)ethyl]butanamide
CID 94689915
3-[4-(4-acetamidophenyl)butanoylamino]propanoic acid
CID 82224433
3-amino-N-[3-(4-propan-2-ylphenyl)propyl]propanamide;hydrochloride
CID 119322586
3-acetamido-N-[2-(4-propan-2-ylphenyl)ethyl]propanamide
CID 47098552
3-[4-(4-ethoxyphenyl)butanoylamino]propanoic acid
CID 82224413
N',N'-dimethyl-4-(4-propan-2-ylphenyl)butanehydrazide
CID 116847673
4-[4-(4-propylphenyl)butanoylamino]butanoic acid
CID 82224500
4-[4-(4-propan-2-yloxyphenyl)butanoylamino]butanoic acid
CID 94966713
2-amino-N-[3-(4-propan-2-ylphenyl)propyl]acetamide;hydrochloride
CID 119322588
2-oxo-5-(4-propan-2-ylphenyl)pentanoic acid
CID 171318112
2-(4-aminophenyl)-N-[3-(4-propan-2-ylphenyl)propyl]acetamide
CID 119781845
N-[2-(ethylamino)ethyl]-3-(4-propan-2-ylphenyl)propanamide
CID 119509353

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-propan-2-ylphenyl)butanoylamino]propanoic acid?
The IUPAC name of 3-[4-(4-propan-2-ylphenyl)butanoylamino]propanoic acid (CID 82224317) is 3-[4-(4-propan-2-ylphenyl)butanoylamino]propanoic acid.
What is the SMILES notation for 3-[4-(4-propan-2-ylphenyl)butanoylamino]propanoic acid?
The canonical SMILES for 3-[4-(4-propan-2-ylphenyl)butanoylamino]propanoic acid is CC(C)c1ccc(CCCC(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[4-(4-propan-2-ylphenyl)butanoylamino]propanoic acid?
The InChIKey is KGBMDHOIPXMGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12(2)14-8-6-13(7-9-14)4-3-5-15(18)17-11-10-16(19)20/h6-9,12H,3-5,10-11H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-[4-(4-propan-2-ylphenyl)butanoylamino]propanoic acid?
3-[4-(4-propan-2-ylphenyl)butanoylamino]propanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-propan-2-ylphenyl)butanoylamino]propanoic acid is sourced from PubChem (CID 82224317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).