2-(2-ethylhexanoylamino)-3-naphthalen-2-ylpropanoic acid

C21H27NO3 — CID 139753313

IUPAC2-(2-ethylhexanoylamino)-3-naphthalen-2-ylpropanoic acid
SMILESCCCCC(CC)C(=O)NC(Cc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C21H27NO3/c1-3-5-8-16(4-2)20(23)22-19(21(24)25)14-15-11-12-17-9-6-7-10-18(17)13-15/h6-7,9-13,16,19H,3-5,8,14H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyAJCNXEYZWCKHOS-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.17
Rot. Bonds9

About 2-(2-ethylhexanoylamino)-3-naphthalen-2-ylpropanoic acid

2-(2-ethylhexanoylamino)-3-naphthalen-2-ylpropanoic acid (PubChem CID 139753313) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-(2-ethylhexanoylamino)-3-naphthalen-2-ylpropanoic acid.

Molecular Properties

Compound Name2-(2-ethylhexanoylamino)-3-naphthalen-2-ylpropanoic acid
PubChem CID139753313
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name2-(2-ethylhexanoylamino)-3-naphthalen-2-ylpropanoic acid
SMILESCCCCC(CC)C(=O)NC(Cc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C21H27NO3/c1-3-5-8-16(4-2)20(23)22-19(21(24)25)14-15-11-12-17-9-6-7-10-18(17)13-15/h6-7,9-13,16,19H,3-5,8,14H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyAJCNXEYZWCKHOS-UHFFFAOYSA-N
XLogP4.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-naphthalen-2-yl-2-(nonanoylamino)propanoic acid
CID 139753327
(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]octanoic acid
CID 69486465
(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]nonanoic acid
CID 69486447
3-naphthalen-2-yl-2-[(2-phenylacetyl)amino]propanoic acid
CID 139753355
2-(naphthalen-2-ylmethyl)butanoic acid
CID 77427365
(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoic acid
CID 175787823
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-(4-pentylphenyl)propanoylamino]propanoyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoic acid
CID 102214300
2-(2-ethylhexanoylamino)hexanoic acid
CID 43469873
(2S)-2-benzamido-3-naphthalen-2-ylpropanoic acid
CID 18652421
(2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid
CID 82984626
2-aminohexanoic acid;2-amino-3-naphthalen-2-ylpropanoic acid
CID 67173075
(2S)-2-(2-ethylhexanoylamino)-2-phenylacetic acid
CID 104896986

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexanoylamino)-3-naphthalen-2-ylpropanoic acid?
The IUPAC name of 2-(2-ethylhexanoylamino)-3-naphthalen-2-ylpropanoic acid (CID 139753313) is 2-(2-ethylhexanoylamino)-3-naphthalen-2-ylpropanoic acid.
What is the SMILES notation for 2-(2-ethylhexanoylamino)-3-naphthalen-2-ylpropanoic acid?
The canonical SMILES for 2-(2-ethylhexanoylamino)-3-naphthalen-2-ylpropanoic acid is CCCCC(CC)C(=O)NC(Cc1ccc2ccccc2c1)C(=O)O.
What is the InChIKey of 2-(2-ethylhexanoylamino)-3-naphthalen-2-ylpropanoic acid?
The InChIKey is AJCNXEYZWCKHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-3-5-8-16(4-2)20(23)22-19(21(24)25)14-15-11-12-17-9-6-7-10-18(17)13-15/h6-7,9-13,16,19H,3-5,8,14H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-(2-ethylhexanoylamino)-3-naphthalen-2-ylpropanoic acid?
2-(2-ethylhexanoylamino)-3-naphthalen-2-ylpropanoic acid has a molecular weight of 341.45 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexanoylamino)-3-naphthalen-2-ylpropanoic acid is sourced from PubChem (CID 139753313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).