4-[3-(4-aminophenyl)propanoyl-propan-2-ylamino]butanoic acid

C16H24N2O3 — CID 115341317

IUPAC4-[3-(4-aminophenyl)propanoyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)CCc1ccc(N)cc1
InChIInChI=1S/C16H24N2O3/c1-12(2)18(11-3-4-16(20)21)15(19)10-7-13-5-8-14(17)9-6-13/h5-6,8-9,12H,3-4,7,10-11,17H2,1-2H3,(H,20,21)
InChIKeyLTCDWTQEULDDFT-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.30
Rot. Bonds8

About 4-[3-(4-aminophenyl)propanoyl-propan-2-ylamino]butanoic acid

4-[3-(4-aminophenyl)propanoyl-propan-2-ylamino]butanoic acid (PubChem CID 115341317) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-[3-(4-aminophenyl)propanoyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[3-(4-aminophenyl)propanoyl-propan-2-ylamino]butanoic acid
PubChem CID115341317
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name4-[3-(4-aminophenyl)propanoyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)CCc1ccc(N)cc1
InChIInChI=1S/C16H24N2O3/c1-12(2)18(11-3-4-16(20)21)15(19)10-7-13-5-8-14(17)9-6-13/h5-6,8-9,12H,3-4,7,10-11,17H2,1-2H3,(H,20,21)
InChIKeyLTCDWTQEULDDFT-UHFFFAOYSA-N
XLogP2.30
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-fluorophenyl)propanoyl-propan-2-ylamino]butanoic acid
CID 60825387
4-[3-(4-aminophenyl)propanoyl-methylamino]butanoic acid
CID 115341281
N-(2-amino-2-oxoethyl)-3-(4-aminophenyl)-N-propan-2-ylpropanamide
CID 54980107
3-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]propanoic acid
CID 115341312
3-[4-phenylbutanoyl(propan-2-yl)amino]propanoic acid
CID 60830563
4-[3-aminobutanoyl(propan-2-yl)amino]butanoic acid
CID 61160723
3-(4-aminophenyl)-N-[2-(dimethylamino)ethyl]-N-methylpropanamide
CID 55258212
4-[3-ethoxypropanoyl(propan-2-yl)amino]butanoic acid
CID 55091738
4-[[2-(2-chlorophenyl)acetyl]-propan-2-ylamino]butanoic acid
CID 60825695
2-[3-(4-ethoxyphenyl)propanoyl-propan-2-ylamino]acetic acid
CID 119198001
4-[[2-(2-fluorophenyl)acetyl]-propan-2-ylamino]butanoic acid
CID 60830925
4-[(3,5-dimethylbenzoyl)-propan-2-ylamino]butanoic acid
CID 60830753

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-aminophenyl)propanoyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[3-(4-aminophenyl)propanoyl-propan-2-ylamino]butanoic acid (CID 115341317) is 4-[3-(4-aminophenyl)propanoyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[3-(4-aminophenyl)propanoyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[3-(4-aminophenyl)propanoyl-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)C(=O)CCc1ccc(N)cc1.
What is the InChIKey of 4-[3-(4-aminophenyl)propanoyl-propan-2-ylamino]butanoic acid?
The InChIKey is LTCDWTQEULDDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-12(2)18(11-3-4-16(20)21)15(19)10-7-13-5-8-14(17)9-6-13/h5-6,8-9,12H,3-4,7,10-11,17H2,1-2H3,(H,20,21).
What are the key properties of 4-[3-(4-aminophenyl)propanoyl-propan-2-ylamino]butanoic acid?
4-[3-(4-aminophenyl)propanoyl-propan-2-ylamino]butanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-aminophenyl)propanoyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 115341317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).