2-(2-aminoethyl)-3-methyl-5-(4-methylphenyl)pentanoic acid;ethane

C17H29NO2 — CID 143015850

IUPAC2-(2-aminoethyl)-3-methyl-5-(4-methylphenyl)pentanoic acid;ethane
SMILESCC.Cc1ccc(CCC(C)C(CCN)C(=O)O)cc1
InChIInChI=1S/C15H23NO2.C2H6/c1-11-3-6-13(7-4-11)8-5-12(2)14(9-10-16)15(17)18;1-2/h3-4,6-7,12,14H,5,8-10,16H2,1-2H3,(H,17,18);1-2H3
InChIKeySZUWIEGRXDHTCZ-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.64
Rot. Bonds7

About 2-(2-aminoethyl)-3-methyl-5-(4-methylphenyl)pentanoic acid;ethane

2-(2-aminoethyl)-3-methyl-5-(4-methylphenyl)pentanoic acid;ethane (PubChem CID 143015850) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 2-(2-aminoethyl)-3-methyl-5-(4-methylphenyl)pentanoic acid;ethane.

Molecular Properties

Compound Name2-(2-aminoethyl)-3-methyl-5-(4-methylphenyl)pentanoic acid;ethane
PubChem CID143015850
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name2-(2-aminoethyl)-3-methyl-5-(4-methylphenyl)pentanoic acid;ethane
SMILESCC.Cc1ccc(CCC(C)C(CCN)C(=O)O)cc1
InChIInChI=1S/C15H23NO2.C2H6/c1-11-3-6-13(7-4-11)8-5-12(2)14(9-10-16)15(17)18;1-2/h3-4,6-7,12,14H,5,8-10,16H2,1-2H3,(H,17,18);1-2H3
InChIKeySZUWIEGRXDHTCZ-UHFFFAOYSA-N
XLogP3.64
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3R)-2-hydroxy-3-[3-(4-methylphenyl)propyl]butanedioic acid
CID 58223580
(3S)-3-amino-5-(4-methylphenyl)pentanoic acid
CID 174696804
2-[2-(2-aminoethoxy)ethoxy]-4-(4-methylphenyl)butanoic acid
CID 82352836
2-[2-(4-methylphenyl)ethyl]pent-4-ynoic acid
CID 82363331
ethane;3-(4-methylphenyl)propanamide
CID 142510251
(2R)-2-amino-N-[2-(4-methylphenyl)ethyl]propanamide;hydrochloride
CID 119326879
(2S)-2-amino-N-[2-(4-methylphenyl)ethyl]propanamide;hydrochloride
CID 119326870
2-(aminomethyl)-3-methyl-N-[2-(4-methylphenyl)ethyl]butanamide
CID 115187565
2-[(4-ethenylphenyl)methyl]-3-[2-(4-methylphenyl)ethyl]butanedioic acid
CID 89151072
ethane;2-methyl-4-(4-phenylphenyl)butanoic acid
CID 144791729
[3-[2-methyl-4-(4-methylphenyl)butanoyl]oxy-2-oxopropyl] 2-methyl-4-(4-methylphenyl)butanoate
CID 168884695
(2R)-2-amino-7-(4-methylphenyl)heptanoic acid
CID 155670069

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-3-methyl-5-(4-methylphenyl)pentanoic acid;ethane?
The IUPAC name of 2-(2-aminoethyl)-3-methyl-5-(4-methylphenyl)pentanoic acid;ethane (CID 143015850) is 2-(2-aminoethyl)-3-methyl-5-(4-methylphenyl)pentanoic acid;ethane.
What is the SMILES notation for 2-(2-aminoethyl)-3-methyl-5-(4-methylphenyl)pentanoic acid;ethane?
The canonical SMILES for 2-(2-aminoethyl)-3-methyl-5-(4-methylphenyl)pentanoic acid;ethane is CC.Cc1ccc(CCC(C)C(CCN)C(=O)O)cc1.
What is the InChIKey of 2-(2-aminoethyl)-3-methyl-5-(4-methylphenyl)pentanoic acid;ethane?
The InChIKey is SZUWIEGRXDHTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2.C2H6/c1-11-3-6-13(7-4-11)8-5-12(2)14(9-10-16)15(17)18;1-2/h3-4,6-7,12,14H,5,8-10,16H2,1-2H3,(H,17,18);1-2H3.
What are the key properties of 2-(2-aminoethyl)-3-methyl-5-(4-methylphenyl)pentanoic acid;ethane?
2-(2-aminoethyl)-3-methyl-5-(4-methylphenyl)pentanoic acid;ethane has a molecular weight of 279.42 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-3-methyl-5-(4-methylphenyl)pentanoic acid;ethane is sourced from PubChem (CID 143015850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).