2-amino-3-[2-(4-butan-2-ylphenyl)ethylamino]propanoic acid

C15H24N2O2 — CID 115240826

IUPAC2-amino-3-[2-(4-butan-2-ylphenyl)ethylamino]propanoic acid
SMILESCCC(C)c1ccc(CCNCC(N)C(=O)O)cc1
InChIInChI=1S/C15H24N2O2/c1-3-11(2)13-6-4-12(5-7-13)8-9-17-10-14(16)15(18)19/h4-7,11,14,17H,3,8-10,16H2,1-2H3,(H,18,19)
InChIKeyJIKKNPNQROFMDA-UHFFFAOYSA-N
MW264.37 g/mol
LogP1.74
Rot. Bonds8

About 2-amino-3-[2-(4-butan-2-ylphenyl)ethylamino]propanoic acid

2-amino-3-[2-(4-butan-2-ylphenyl)ethylamino]propanoic acid (PubChem CID 115240826) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 2-amino-3-[2-(4-butan-2-ylphenyl)ethylamino]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-(4-butan-2-ylphenyl)ethylamino]propanoic acid
PubChem CID115240826
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name2-amino-3-[2-(4-butan-2-ylphenyl)ethylamino]propanoic acid
SMILESCCC(C)c1ccc(CCNCC(N)C(=O)O)cc1
InChIInChI=1S/C15H24N2O2/c1-3-11(2)13-6-4-12(5-7-13)8-9-17-10-14(16)15(18)19/h4-7,11,14,17H,3,8-10,16H2,1-2H3,(H,18,19)
InChIKeyJIKKNPNQROFMDA-UHFFFAOYSA-N
XLogP1.74
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 51.74
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

2-amino-4-(4-butan-2-ylphenyl)butanoic acid
CID 112511842
2-amino-3-[2-(4-hydroxyphenyl)ethylamino]propanoic acid
CID 64583240
N-[2-(4-butan-2-ylphenyl)ethyl]-2-methylpropan-1-amine
CID 82262124
2-amino-3-[2-(4-tert-butylphenyl)ethylamino]propanoic acid
CID 115240811
2-[2-(4-butan-2-ylphenyl)ethylamino]acetamide
CID 115260076
2-amino-3-[2-(4-chlorophenyl)ethylamino]propanoic acid
CID 64582443
4-[2-(4-butan-2-ylphenyl)ethylamino]butanoic acid
CID 115218703
2-(4-butan-2-ylphenyl)-N-(hydrazinylmethyl)ethanamine
CID 115261083
N-[2-(4-butan-2-ylphenyl)ethyl]-2-chloroacetamide
CID 115162107
methyl N-[2-(4-butan-2-ylphenyl)ethyl]carbamate
CID 115190710
2-amino-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]propanoic acid
CID 115240814
2-amino-3-[2-(2,3-dihydro-1H-inden-5-yl)ethylamino]propanoic acid
CID 115240823

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-(4-butan-2-ylphenyl)ethylamino]propanoic acid?
The IUPAC name of 2-amino-3-[2-(4-butan-2-ylphenyl)ethylamino]propanoic acid (CID 115240826) is 2-amino-3-[2-(4-butan-2-ylphenyl)ethylamino]propanoic acid.
What is the SMILES notation for 2-amino-3-[2-(4-butan-2-ylphenyl)ethylamino]propanoic acid?
The canonical SMILES for 2-amino-3-[2-(4-butan-2-ylphenyl)ethylamino]propanoic acid is CCC(C)c1ccc(CCNCC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-3-[2-(4-butan-2-ylphenyl)ethylamino]propanoic acid?
The InChIKey is JIKKNPNQROFMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-3-11(2)13-6-4-12(5-7-13)8-9-17-10-14(16)15(18)19/h4-7,11,14,17H,3,8-10,16H2,1-2H3,(H,18,19).
What are the key properties of 2-amino-3-[2-(4-butan-2-ylphenyl)ethylamino]propanoic acid?
2-amino-3-[2-(4-butan-2-ylphenyl)ethylamino]propanoic acid has a molecular weight of 264.37 g/mol, XLogP of 1.74, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-(4-butan-2-ylphenyl)ethylamino]propanoic acid is sourced from PubChem (CID 115240826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).