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

C15H22N2O3 — CID 115341312

IUPAC3-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)CCc1cccc(N)c1
InChIInChI=1S/C15H22N2O3/c1-11(2)17(9-8-15(19)20)14(18)7-6-12-4-3-5-13(16)10-12/h3-5,10-11H,6-9,16H2,1-2H3,(H,19,20)
InChIKeyKSFNAPBWMUHHNM-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.91
Rot. Bonds7

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

3-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]propanoic acid (PubChem CID 115341312) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]propanoic acid
PubChem CID115341312
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)CCc1cccc(N)c1
InChIInChI=1S/C15H22N2O3/c1-11(2)17(9-8-15(19)20)14(18)7-6-12-4-3-5-13(16)10-12/h3-5,10-11H,6-9,16H2,1-2H3,(H,19,20)
InChIKeyKSFNAPBWMUHHNM-UHFFFAOYSA-N
XLogP1.91
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminophenyl)-N-ethyl-N-propan-2-ylpropanamide
CID 43309224
3-[3-(3-aminophenyl)propanoyl-methylamino]propanoic acid
CID 115341393
methyl 2-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]acetate
CID 80701573
3-[4-phenylbutanoyl(propan-2-yl)amino]propanoic acid
CID 60830563
4-[3-(4-aminophenyl)propanoyl-propan-2-ylamino]butanoic acid
CID 115341317
3-(3-aminophenyl)-N-ethyl-N-(1-methoxypropan-2-yl)propanamide
CID 55009959
3-(3-aminophenyl)-N-(1-hydroxypropan-2-yl)-N-methylpropanamide
CID 104550949
3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
CID 115343544
(2R)-2-[3-(3-aminophenyl)propanoylamino]propanoic acid
CID 113290562
2-(3-aminophenyl)-N-(2-methoxyethyl)-N-propan-2-ylacetamide
CID 82947951
3-(3-aminophenyl)-N-methyl-N-(2-methylbutyl)propanamide
CID 43308993
2-(3-aminophenyl)-N-ethyl-N-propan-2-ylacetamide
CID 62498182

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]propanoic acid (CID 115341312) is 3-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)CCc1cccc(N)c1.
What is the InChIKey of 3-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]propanoic acid?
The InChIKey is KSFNAPBWMUHHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11(2)17(9-8-15(19)20)14(18)7-6-12-4-3-5-13(16)10-12/h3-5,10-11H,6-9,16H2,1-2H3,(H,19,20).
What are the key properties of 3-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]propanoic acid?
3-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]propanoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 115341312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).