2-amino-3-[2-(2,4,5-trimethylphenyl)ethylamino]propanoic acid

C14H22N2O2 — CID 115240850

IUPAC2-amino-3-[2-(2,4,5-trimethylphenyl)ethylamino]propanoic acid
SMILESCc1cc(C)c(CCNCC(N)C(=O)O)cc1C
InChIInChI=1S/C14H22N2O2/c1-9-6-11(3)12(7-10(9)2)4-5-16-8-13(15)14(17)18/h6-7,13,16H,4-5,8,15H2,1-3H3,(H,17,18)
InChIKeyUITHFAWZMZECCH-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.16
Rot. Bonds6

About 2-amino-3-[2-(2,4,5-trimethylphenyl)ethylamino]propanoic acid

2-amino-3-[2-(2,4,5-trimethylphenyl)ethylamino]propanoic acid (PubChem CID 115240850) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-amino-3-[2-(2,4,5-trimethylphenyl)ethylamino]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-(2,4,5-trimethylphenyl)ethylamino]propanoic acid
PubChem CID115240850
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name2-amino-3-[2-(2,4,5-trimethylphenyl)ethylamino]propanoic acid
SMILESCc1cc(C)c(CCNCC(N)C(=O)O)cc1C
InChIInChI=1S/C14H22N2O2/c1-9-6-11(3)12(7-10(9)2)4-5-16-8-13(15)14(17)18/h6-7,13,16H,4-5,8,15H2,1-3H3,(H,17,18)
InChIKeyUITHFAWZMZECCH-UHFFFAOYSA-N
XLogP1.16
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.16
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-3-[(2,4,5-trimethylphenyl)methylamino]propanoic acid
CID 115240689
2-amino-3-[2-(2-methoxy-5-methylphenyl)ethylamino]propanoic acid
CID 115240818
2-amino-3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propanoic acid
CID 115240667
2-amino-3-[2-(4-fluoro-2-methylphenyl)ethylamino]propanamide
CID 103257000
2-amino-3-(3,4-dimethylanilino)propanoic acid
CID 103234153
2-amino-3-[2-(4-hydroxyphenyl)ethylamino]propanoic acid
CID 64583240
2-amino-3-[(5-tert-butyl-2-methylphenyl)methylamino]propanoic acid
CID 115240661
2-amino-3-[2-(4-tert-butylphenyl)ethylamino]propanoic acid
CID 115240811
2-amino-3-[(2-methylphenyl)methylamino]propanoic acid
CID 64583841
2-amino-3-[2-(4-chlorophenyl)ethylamino]propanoic acid
CID 64582443
N-(bromomethyl)-2-(2,4,5-trimethylphenyl)ethanamine
CID 115262236
2-amino-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]propanoic acid
CID 115240814

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-(2,4,5-trimethylphenyl)ethylamino]propanoic acid?
The IUPAC name of 2-amino-3-[2-(2,4,5-trimethylphenyl)ethylamino]propanoic acid (CID 115240850) is 2-amino-3-[2-(2,4,5-trimethylphenyl)ethylamino]propanoic acid.
What is the SMILES notation for 2-amino-3-[2-(2,4,5-trimethylphenyl)ethylamino]propanoic acid?
The canonical SMILES for 2-amino-3-[2-(2,4,5-trimethylphenyl)ethylamino]propanoic acid is Cc1cc(C)c(CCNCC(N)C(=O)O)cc1C.
What is the InChIKey of 2-amino-3-[2-(2,4,5-trimethylphenyl)ethylamino]propanoic acid?
The InChIKey is UITHFAWZMZECCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-9-6-11(3)12(7-10(9)2)4-5-16-8-13(15)14(17)18/h6-7,13,16H,4-5,8,15H2,1-3H3,(H,17,18).
What are the key properties of 2-amino-3-[2-(2,4,5-trimethylphenyl)ethylamino]propanoic acid?
2-amino-3-[2-(2,4,5-trimethylphenyl)ethylamino]propanoic acid has a molecular weight of 250.34 g/mol, XLogP of 1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-(2,4,5-trimethylphenyl)ethylamino]propanoic acid is sourced from PubChem (CID 115240850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).