3-[[2-(3-aminophenyl)acetyl]-tert-butylamino]propanoic acid

C15H22N2O3 — CID 65349923

IUPAC3-[[2-(3-aminophenyl)acetyl]-tert-butylamino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)Cc1cccc(N)c1
InChIInChI=1S/C15H22N2O3/c1-15(2,3)17(8-7-14(19)20)13(18)10-11-5-4-6-12(16)9-11/h4-6,9H,7-8,10,16H2,1-3H3,(H,19,20)
InChIKeyVTTCVRYGVFSDHW-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.91
Rot. Bonds5

About 3-[[2-(3-aminophenyl)acetyl]-tert-butylamino]propanoic acid

3-[[2-(3-aminophenyl)acetyl]-tert-butylamino]propanoic acid (PubChem CID 65349923) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[[2-(3-aminophenyl)acetyl]-tert-butylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(3-aminophenyl)acetyl]-tert-butylamino]propanoic acid
PubChem CID65349923
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-[[2-(3-aminophenyl)acetyl]-tert-butylamino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)Cc1cccc(N)c1
InChIInChI=1S/C15H22N2O3/c1-15(2,3)17(8-7-14(19)20)13(18)10-11-5-4-6-12(16)9-11/h4-6,9H,7-8,10,16H2,1-3H3,(H,19,20)
InChIKeyVTTCVRYGVFSDHW-UHFFFAOYSA-N
XLogP1.91
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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

4-[[2-(3-aminophenyl)acetyl]amino]-4-methylpentanoic acid
CID 65350447
3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-tert-butylamino]propanoic acid
CID 115343546
3-[3-(3-aminophenyl)propanoyl-methylamino]propanoic acid
CID 115341393
2-(3-aminophenyl)-N-methyl-N-(2-phenylethyl)acetamide
CID 62499017
2-(3-aminophenyl)acetic acid;propanoic acid
CID 175479045
3-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]propanoic acid
CID 115341312
2-(3-aminophenyl)-N-methyl-N-(3-phenylpropyl)acetamide
CID 62498844
3-[tert-butyl-[2-(2-methoxyphenyl)acetyl]amino]propanoic acid
CID 60826322
3-[[2-(3-aminophenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid
CID 65350217
[1-(3-aminophenyl)-2-methylpropan-2-yl]-tert-butylcarbamic acid
CID 66941433
2-[[2-(3-aminophenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 65350441
3-[(2-amino-3-phenylpropanoyl)-tert-butylamino]propanoic acid
CID 61161087

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-aminophenyl)acetyl]-tert-butylamino]propanoic acid?
The IUPAC name of 3-[[2-(3-aminophenyl)acetyl]-tert-butylamino]propanoic acid (CID 65349923) is 3-[[2-(3-aminophenyl)acetyl]-tert-butylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(3-aminophenyl)acetyl]-tert-butylamino]propanoic acid?
The canonical SMILES for 3-[[2-(3-aminophenyl)acetyl]-tert-butylamino]propanoic acid is CC(C)(C)N(CCC(=O)O)C(=O)Cc1cccc(N)c1.
What is the InChIKey of 3-[[2-(3-aminophenyl)acetyl]-tert-butylamino]propanoic acid?
The InChIKey is VTTCVRYGVFSDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-15(2,3)17(8-7-14(19)20)13(18)10-11-5-4-6-12(16)9-11/h4-6,9H,7-8,10,16H2,1-3H3,(H,19,20).
What are the key properties of 3-[[2-(3-aminophenyl)acetyl]-tert-butylamino]propanoic acid?
3-[[2-(3-aminophenyl)acetyl]-tert-butylamino]propanoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-aminophenyl)acetyl]-tert-butylamino]propanoic acid is sourced from PubChem (CID 65349923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).