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

C16H24N2O3 — CID 115339859

IUPAC3-[3-[4-(propan-2-ylamino)butanoylamino]phenyl]propanoic acid
SMILESCC(C)NCCCC(=O)Nc1cccc(CCC(=O)O)c1
InChIInChI=1S/C16H24N2O3/c1-12(2)17-10-4-7-15(19)18-14-6-3-5-13(11-14)8-9-16(20)21/h3,5-6,11-12,17H,4,7-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyGTZOULMIKHNJPF-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.42
Rot. Bonds9

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

3-[3-[4-(propan-2-ylamino)butanoylamino]phenyl]propanoic acid (PubChem CID 115339859) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[3-[4-(propan-2-ylamino)butanoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[4-(propan-2-ylamino)butanoylamino]phenyl]propanoic acid
PubChem CID115339859
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-[3-[4-(propan-2-ylamino)butanoylamino]phenyl]propanoic acid
SMILESCC(C)NCCCC(=O)Nc1cccc(CCC(=O)O)c1
InChIInChI=1S/C16H24N2O3/c1-12(2)17-10-4-7-15(19)18-14-6-3-5-13(11-14)8-9-16(20)21/h3,5-6,11-12,17H,4,7-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyGTZOULMIKHNJPF-UHFFFAOYSA-N
XLogP2.42
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.42
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

3-[3-[[2-(propan-2-ylamino)acetyl]amino]phenyl]propanoic acid
CID 115339893
3-[3-(pentanoylamino)phenyl]propanoic acid
CID 28759634
N-[3-(methoxymethyl)phenyl]-4-(propan-2-ylamino)butanamide
CID 54927883
2-[3-[4-(propan-2-ylamino)butanoylamino]phenoxy]acetic acid
CID 63771165
3-[3-[(2-phenylacetyl)amino]phenyl]propanoic acid
CID 28759682
3-[3-(3-methylsulfonylpropanoylamino)phenyl]propanoic acid
CID 115339297
5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoic acid
CID 17222888
4-(propan-2-ylamino)-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 60850049
4-(propan-2-ylamino)-N-(3-pyrrolidin-1-ylphenyl)butanamide
CID 60928577
3-[3-(propan-2-yloxycarbonylamino)phenyl]propanoic acid
CID 113290372
3-[3-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]phenyl]propanoic acid
CID 120538125
3-[3-(3-cyclobutylpropanoylamino)phenyl]propanoic acid
CID 120538120

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(propan-2-ylamino)butanoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[4-(propan-2-ylamino)butanoylamino]phenyl]propanoic acid (CID 115339859) is 3-[3-[4-(propan-2-ylamino)butanoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[4-(propan-2-ylamino)butanoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[4-(propan-2-ylamino)butanoylamino]phenyl]propanoic acid is CC(C)NCCCC(=O)Nc1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-[4-(propan-2-ylamino)butanoylamino]phenyl]propanoic acid?
The InChIKey is GTZOULMIKHNJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-12(2)17-10-4-7-15(19)18-14-6-3-5-13(11-14)8-9-16(20)21/h3,5-6,11-12,17H,4,7-10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-[3-[4-(propan-2-ylamino)butanoylamino]phenyl]propanoic acid?
3-[3-[4-(propan-2-ylamino)butanoylamino]phenyl]propanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.42, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(propan-2-ylamino)butanoylamino]phenyl]propanoic acid is sourced from PubChem (CID 115339859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).