(2S)-2-(cyclohepta-1,4,6-triene-1-carbonylamino)-2-phenylacetic acid

C16H15NO3 — CID 130334724

IUPAC(2S)-2-(cyclohepta-1,4,6-triene-1-carbonylamino)-2-phenylacetic acid
SMILESO=C(N[C@H](C(=O)O)c1ccccc1)C1=CCC=CC=C1
InChIInChI=1S/C16H15NO3/c18-15(13-10-4-1-2-5-11-13)17-14(16(19)20)12-8-6-3-7-9-12/h1-4,6-11,14H,5H2,(H,17,18)(H,19,20)/t14-/m0/s1
InChIKeyDFFOTXVQJQVQCJ-AWEZNQCLSA-N
MW269.30 g/mol
LogP2.37
Rot. Bonds4

About (2S)-2-(cyclohepta-1,4,6-triene-1-carbonylamino)-2-phenylacetic acid

(2S)-2-(cyclohepta-1,4,6-triene-1-carbonylamino)-2-phenylacetic acid (PubChem CID 130334724) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is (2S)-2-(cyclohepta-1,4,6-triene-1-carbonylamino)-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-(cyclohepta-1,4,6-triene-1-carbonylamino)-2-phenylacetic acid
PubChem CID130334724
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name(2S)-2-(cyclohepta-1,4,6-triene-1-carbonylamino)-2-phenylacetic acid
SMILESO=C(N[C@H](C(=O)O)c1ccccc1)C1=CCC=CC=C1
InChIInChI=1S/C16H15NO3/c18-15(13-10-4-1-2-5-11-13)17-14(16(19)20)12-8-6-3-7-9-12/h1-4,6-11,14H,5H2,(H,17,18)(H,19,20)/t14-/m0/s1
InChIKeyDFFOTXVQJQVQCJ-AWEZNQCLSA-N
XLogP2.37
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclohepta-1,4,6-triene-1-carbonylamino)-2-phenylacetic acid?
The IUPAC name of (2S)-2-(cyclohepta-1,4,6-triene-1-carbonylamino)-2-phenylacetic acid (CID 130334724) is (2S)-2-(cyclohepta-1,4,6-triene-1-carbonylamino)-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-(cyclohepta-1,4,6-triene-1-carbonylamino)-2-phenylacetic acid?
The canonical SMILES for (2S)-2-(cyclohepta-1,4,6-triene-1-carbonylamino)-2-phenylacetic acid is O=C(N[C@H](C(=O)O)c1ccccc1)C1=CCC=CC=C1.
What is the InChIKey of (2S)-2-(cyclohepta-1,4,6-triene-1-carbonylamino)-2-phenylacetic acid?
The InChIKey is DFFOTXVQJQVQCJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15NO3/c18-15(13-10-4-1-2-5-11-13)17-14(16(19)20)12-8-6-3-7-9-12/h1-4,6-11,14H,5H2,(H,17,18)(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-2-(cyclohepta-1,4,6-triene-1-carbonylamino)-2-phenylacetic acid?
(2S)-2-(cyclohepta-1,4,6-triene-1-carbonylamino)-2-phenylacetic acid has a molecular weight of 269.30 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclohepta-1,4,6-triene-1-carbonylamino)-2-phenylacetic acid is sourced from PubChem (CID 130334724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).