(2S)-2-(2-ethylhexanoylamino)-2-phenylacetic acid

C16H23NO3 — CID 104896986

IUPAC(2S)-2-(2-ethylhexanoylamino)-2-phenylacetic acid
SMILESCCCCC(CC)C(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C16H23NO3/c1-3-5-9-12(4-2)15(18)17-14(16(19)20)13-10-7-6-8-11-13/h6-8,10-12,14H,3-5,9H2,1-2H3,(H,17,18)(H,19,20)/t12?,14-/m0/s1
InChIKeyFFTWOGWMJONYAB-PYMCNQPYSA-N
MW277.36 g/mol
LogP3.14
Rot. Bonds8

About (2S)-2-(2-ethylhexanoylamino)-2-phenylacetic acid

(2S)-2-(2-ethylhexanoylamino)-2-phenylacetic acid (PubChem CID 104896986) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (2S)-2-(2-ethylhexanoylamino)-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-(2-ethylhexanoylamino)-2-phenylacetic acid
PubChem CID104896986
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(2S)-2-(2-ethylhexanoylamino)-2-phenylacetic acid
SMILESCCCCC(CC)C(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C16H23NO3/c1-3-5-9-12(4-2)15(18)17-14(16(19)20)13-10-7-6-8-11-13/h6-8,10-12,14H,3-5,9H2,1-2H3,(H,17,18)(H,19,20)/t12?,14-/m0/s1
InChIKeyFFTWOGWMJONYAB-PYMCNQPYSA-N
XLogP3.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-(3,3-diphenylpropyl)-2-ethylhexanamide
CID 7112392
(2R)-2-(2-methylpentanoylamino)-2-phenylacetic acid
CID 61144889
(2S)-2-[[(2R)-2-aminopentanoyl]amino]-2-phenylacetic acid
CID 113342407
(2S)-2-[[(2S)-2-aminopentanoyl]amino]-2-phenylacetic acid
CID 103871030
(3R)-3-[[(1R)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]dodecanoic acid
CID 59121084
(2S)-2-(hexanoylamino)-2-phenylacetic acid
CID 28880777
N-(1-amino-3-phenylpropan-2-yl)-2-ethylhexanamide
CID 63755951
(2R)-2-(2-methoxybutanoylamino)-2-phenylacetic acid
CID 119367809
2-(2-ethylhexanoylamino)hexanoic acid
CID 43469873
(2R)-2-(pentylcarbamoylamino)-2-phenylacetic acid
CID 61183256
2-ethylhexanoic acid;toluene
CID 67379128
(2S)-2-(pentan-2-ylcarbamoylamino)-2-phenylacetic acid
CID 113363099

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-ethylhexanoylamino)-2-phenylacetic acid?
The IUPAC name of (2S)-2-(2-ethylhexanoylamino)-2-phenylacetic acid (CID 104896986) is (2S)-2-(2-ethylhexanoylamino)-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-(2-ethylhexanoylamino)-2-phenylacetic acid?
The canonical SMILES for (2S)-2-(2-ethylhexanoylamino)-2-phenylacetic acid is CCCCC(CC)C(=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-(2-ethylhexanoylamino)-2-phenylacetic acid?
The InChIKey is FFTWOGWMJONYAB-PYMCNQPYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-5-9-12(4-2)15(18)17-14(16(19)20)13-10-7-6-8-11-13/h6-8,10-12,14H,3-5,9H2,1-2H3,(H,17,18)(H,19,20)/t12?,14-/m0/s1.
What are the key properties of (2S)-2-(2-ethylhexanoylamino)-2-phenylacetic acid?
(2S)-2-(2-ethylhexanoylamino)-2-phenylacetic acid has a molecular weight of 277.36 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-ethylhexanoylamino)-2-phenylacetic acid is sourced from PubChem (CID 104896986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).